N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide

C24H40N4O — CID 167106524

IUPACN,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide
SMILESC/C(=N/N)N(N)CC(=O)C1C2CC2C2C3CCC4CC(C)CCC4C3CCC12C
InChIInChI=1S/C24H40N4O/c1-13-4-6-16-15(10-13)5-7-18-17(16)8-9-24(3)22(18)19-11-20(19)23(24)21(29)12-28(26)14(2)27-25/h13,15-20,22-23H,4-12,25-26H2,1-3H3/b27-14-
InChIKeyNBAKOSYQEPXHGA-VYYCAZPPSA-N
MW400.61 g/mol
LogP3.78
Rot. Bonds3

About N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide

N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide (PubChem CID 167106524) has the molecular formula C24H40N4O and a molecular weight of 400.61 g/mol. Its IUPAC name is N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide
PubChem CID167106524
Molecular FormulaC24H40N4O
Molecular Weight400.61 g/mol
Exact Mass400.32
IUPAC NameN,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide
SMILESC/C(=N/N)N(N)CC(=O)C1C2CC2C2C3CCC4CC(C)CCC4C3CCC12C
InChIInChI=1S/C24H40N4O/c1-13-4-6-16-15(10-13)5-7-18-17(16)8-9-24(3)22(18)19-11-20(19)23(24)21(29)12-28(26)14(2)27-25/h13,15-20,22-23H,4-12,25-26H2,1-3H3/b27-14-
InChIKeyNBAKOSYQEPXHGA-VYYCAZPPSA-N
XLogP3.78
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.78
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

2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-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 167106358
1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 139407759
1-[(1R,3R,5S,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanol
CID 171643095
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
2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde
CID 171642735
2-bromo-1-[(1R,2R,3R,5S,6S,7S,10R,14R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 147264885
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
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
2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134180028
1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone
CID 139407681
(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-bromo-1-[(3S,8R,10S,13S,17S)-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 166839719

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide?
The IUPAC name of N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide (CID 167106524) is N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide.
What is the SMILES notation for N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide?
The canonical SMILES for N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide is C/C(=N/N)N(N)CC(=O)C1C2CC2C2C3CCC4CC(C)CCC4C3CCC12C.
What is the InChIKey of N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide?
The InChIKey is NBAKOSYQEPXHGA-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H40N4O/c1-13-4-6-16-15(10-13)5-7-18-17(16)8-9-24(3)22(18)19-11-20(19)23(24)21(29)12-28(26)14(2)27-25/h13,15-20,22-23H,4-12,25-26H2,1-3H3/b27-14-.
What are the key properties of N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide?
N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide has a molecular weight of 400.61 g/mol, XLogP of 3.78, 3 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-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide is sourced from PubChem (CID 167106524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).