N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol

C25H49FN4O2 — CID 144966397

IUPACN,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol
SMILESCC.CCCC1C(CCF)CCC2C1CCC1(C)C(C(=O)CN(N)/C=N\N)CCC21.CO
InChIInChI=1S/C22H39FN4O.C2H6.CH4O/c1-3-4-16-15(10-12-23)5-6-18-17(16)9-11-22(2)19(18)7-8-20(22)21(28)13-27(25)14-26-24;2*1-2/h14-20H,3-13,24-25H2,1-2H3;1-2H3;2H,1H3/b26-14-;;
InChIKeyIGIXVHZEZQPIBV-GAUKCGCWSA-N
MW456.69 g/mol
LogP4.51
Rot. Bonds8

About N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol

N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol (PubChem CID 144966397) has the molecular formula C25H49FN4O2 and a molecular weight of 456.69 g/mol. Its IUPAC name is N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol.

Molecular Properties

Compound NameN,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol
PubChem CID144966397
Molecular FormulaC25H49FN4O2
Molecular Weight456.69 g/mol
Exact Mass456.38
IUPAC NameN,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol
SMILESCC.CCCC1C(CCF)CCC2C1CCC1(C)C(C(=O)CN(N)/C=N\N)CCC21.CO
InChIInChI=1S/C22H39FN4O.C2H6.CH4O/c1-3-4-16-15(10-12-23)5-6-18-17(16)9-11-22(2)19(18)7-8-20(22)21(28)13-27(25)14-26-24;2*1-2/h14-20H,3-13,24-25H2,1-2H3;1-2H3;2H,1H3/b26-14-;;
InChIKeyIGIXVHZEZQPIBV-GAUKCGCWSA-N
XLogP4.51
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.69
LogP ≤ 54.51
H-Bond Donors ≤ 53
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-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-diamino-N-[2-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-oxoethyl]methanimidamide
CID 144966353
1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-piperazin-1-ylethanone
CID 144732787
(Z)-2-amino-3-[amino-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]prop-2-enamide;ethane
CID 144966371
2-[amino(methyl)amino]-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 155007150
7-(2-fluoroethyl)-3-(3-methoxypropyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene
CID 171642758
N'-[[2-[3a-ethyl-7-(2-methoxyethyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]-aminoamino]ethanimidamide
CID 142612957
2-[amino-[(Z)-2-aminoethenyl]amino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147473705
1-[2-[(3S,3aS,6S,7S,9aR)-7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 174293091
1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)propan-2-one
CID 171642699
(3R,3aS,5aR,6S,7S,9aR,9bS)-3-(1-bromopropan-2-yl)-3a-methyl-7-(3-methylbutyl)-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene
CID 146659406
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
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

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol?
The IUPAC name of N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol (CID 144966397) is N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol.
What is the SMILES notation for N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol?
The canonical SMILES for N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol is CC.CCCC1C(CCF)CCC2C1CCC1(C)C(C(=O)CN(N)/C=N\N)CCC21.CO.
What is the InChIKey of N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol?
The InChIKey is IGIXVHZEZQPIBV-GAUKCGCWSA-N. The full InChI is InChI=1S/C22H39FN4O.C2H6.CH4O/c1-3-4-16-15(10-12-23)5-6-18-17(16)9-11-22(2)19(18)7-8-20(22)21(28)13-27(25)14-26-24;2*1-2/h14-20H,3-13,24-25H2,1-2H3;1-2H3;2H,1H3/b26-14-;;.
What are the key properties of N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol?
N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol has a molecular weight of 456.69 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[2-[7-(2-fluoroethyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethyl]methanimidamide;ethane;methanol is sourced from PubChem (CID 144966397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).