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

C22H40N4O — CID 144966353

IUPACN,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
SMILESCCCC1C(CC)CCC2C1CCC1(C)C(C(=O)CN(N)/C=N\N)CCC21
InChIInChI=1S/C22H40N4O/c1-4-6-16-15(5-2)7-8-18-17(16)11-12-22(3)19(18)9-10-20(22)21(27)13-26(24)14-25-23/h14-20H,4-13,23-24H2,1-3H3/b25-14-
InChIKeyDBNUJEFBRPEXJI-QFEZKATASA-N
MW376.59 g/mol
LogP3.93
Rot. Bonds7

About 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

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 (PubChem CID 144966353) has the molecular formula C22H40N4O and a molecular weight of 376.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID144966353
Molecular FormulaC22H40N4O
Molecular Weight376.59 g/mol
Exact Mass376.32
IUPAC NameN,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
SMILESCCCC1C(CC)CCC2C1CCC1(C)C(C(=O)CN(N)/C=N\N)CCC21
InChIInChI=1S/C22H40N4O/c1-4-6-16-15(5-2)7-8-18-17(16)11-12-22(3)19(18)9-10-20(22)21(27)13-26(24)14-25-23/h14-20H,4-13,23-24H2,1-3H3/b25-14-
InChIKeyDBNUJEFBRPEXJI-QFEZKATASA-N
XLogP3.93
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

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
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
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
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
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
(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
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
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
(Z)-2-amino-3-[amino-[2-oxo-2-[(17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]prop-2-enamide
CID 166762932
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
2-bromo-1-[(2S,5R,11R,15S,16S)-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 135176504

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1C(CC)CCC2C1CCC1(C)C(C(=O)CN(N)/C=N\N)CCC21.
What is the InChIKey of 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?
The InChIKey is DBNUJEFBRPEXJI-QFEZKATASA-N. The full InChI is InChI=1S/C22H40N4O/c1-4-6-16-15(5-2)7-8-18-17(16)11-12-22(3)19(18)9-10-20(22)21(27)13-26(24)14-25-23/h14-20H,4-13,23-24H2,1-3H3/b25-14-.
What are the key properties of 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?
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 has a molecular weight of 376.59 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144966353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).