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

C23H42N4 — CID 130361917

IUPACN,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide
SMILESCC12CCCCC1CCC1C2CCC2(C)C(CCC/C(=N/N)NN)CCC12
InChIInChI=1S/C23H42N4/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(26-24)27-25)23(19,2)15-13-20(18)22/h16-20H,3-15,24-25H2,1-2H3,(H,26,27)
InChIKeyGZVXEJSMGZLBDI-UHFFFAOYSA-N
MW374.62 g/mol
LogP4.94
Rot. Bonds4

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

N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide (PubChem CID 130361917) has the molecular formula C23H42N4 and a molecular weight of 374.62 g/mol. Its IUPAC name is N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide.

Molecular Properties

Compound NameN,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide
PubChem CID130361917
Molecular FormulaC23H42N4
Molecular Weight374.62 g/mol
Exact Mass374.34
IUPAC NameN,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide
SMILESCC12CCCCC1CCC1C2CCC2(C)C(CCC/C(=N/N)NN)CCC12
InChIInChI=1S/C23H42N4/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(26-24)27-25)23(19,2)15-13-20(18)22/h16-20H,3-15,24-25H2,1-2H3,(H,26,27)
InChIKeyGZVXEJSMGZLBDI-UHFFFAOYSA-N
XLogP4.94
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.62
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide with MolForge

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Related Compounds

bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
CID 145266334
2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 126641247
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane;2-methylbutane
CID 145259156
acetylene;4-[(10S,13R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propan-2-ylbutanamide
CID 142305150
6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoylamino]acetic acid;methane
CID 172568184
4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol
CID 143658974

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide?
The IUPAC name of N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide (CID 130361917) is N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide.
What is the SMILES notation for N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide?
The canonical SMILES for N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide is CC12CCCCC1CCC1C2CCC2(C)C(CCC/C(=N/N)NN)CCC12.
What is the InChIKey of N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide?
The InChIKey is GZVXEJSMGZLBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4/c1-22-14-4-3-6-16(22)9-11-18-19-12-10-17(7-5-8-21(26-24)27-25)23(19,2)15-13-20(18)22/h16-20H,3-15,24-25H2,1-2H3,(H,26,27).
What are the key properties of N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide?
N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide has a molecular weight of 374.62 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide is sourced from PubChem (CID 130361917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).