N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide

C25H44N4O2 — CID 155236525

IUPACN,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide
SMILESCOC[C@]12CC[C@H](C)C[C@@H]1CC[C@H]1C3CC[C@H](C(=O)CN(N)/C(C)=N\N)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C25H44N4O2/c1-16-9-12-25(15-31-4)18(13-16)5-6-19-20-7-8-22(24(20,3)11-10-21(19)25)23(30)14-29(27)17(2)28-26/h16,18-22H,5-15,26-27H2,1-4H3/b28-17-/t16-,18-,19-,20?,21-,22+,24-,25+/m0/s1
InChIKeyFEJLRZCPEJQKRV-QMKVQUIYSA-N
MW432.65 g/mol
LogP3.94
Rot. Bonds5

About N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide

N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide (PubChem CID 155236525) has the molecular formula C25H44N4O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide
PubChem CID155236525
Molecular FormulaC25H44N4O2
Molecular Weight432.65 g/mol
Exact Mass432.35
IUPAC NameN,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide
SMILESCOC[C@]12CC[C@H](C)C[C@@H]1CC[C@H]1C3CC[C@H](C(=O)CN(N)/C(C)=N\N)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C25H44N4O2/c1-16-9-12-25(15-31-4)18(13-16)5-6-19-20-7-8-22(24(20,3)11-10-21(19)25)23(30)14-29(27)17(2)28-26/h16,18-22H,5-15,26-27H2,1-4H3/b28-17-/t16-,18-,19-,20?,21-,22+,24-,25+/m0/s1
InChIKeyFEJLRZCPEJQKRV-QMKVQUIYSA-N
XLogP3.94
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide with MolForge

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Related Compounds

N,N'-diamino-N-[2-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide
CID 139403492
1-[(3S,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 130378554
2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155236488
2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 138661381
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 144797556
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 138660943
2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 138662271
1-[3,13-dimethyl-10-(propan-2-yloxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145142734
2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 145142707
N'-[amino-[2-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]amino]ethanimidamide
CID 155236514
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 145142726
2-[amino-[(Z)-2-aminoethenyl]amino]-1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 142612952

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide?
The IUPAC name of N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide (CID 155236525) is N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide.
What is the SMILES notation for N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide?
The canonical SMILES for N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide is COC[C@]12CC[C@H](C)C[C@@H]1CC[C@H]1C3CC[C@H](C(=O)CN(N)/C(C)=N\N)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide?
The InChIKey is FEJLRZCPEJQKRV-QMKVQUIYSA-N. The full InChI is InChI=1S/C25H44N4O2/c1-16-9-12-25(15-31-4)18(13-16)5-6-19-20-7-8-22(24(20,3)11-10-21(19)25)23(30)14-29(27)17(2)28-26/h16,18-22H,5-15,26-27H2,1-4H3/b28-17-/t16-,18-,19-,20?,21-,22+,24-,25+/m0/s1.
What are the key properties of N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide?
N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide has a molecular weight of 432.65 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide is sourced from PubChem (CID 155236525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).