N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide

C24H30N2O3 — CID 11896715

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H30N2O3/c1-17-7-6-10-22(18(17)2)26-24(28)16-15-23(27)25-19-11-13-21(14-12-19)29-20-8-4-3-5-9-20/h3-5,8-9,11-14,17-18,22H,6-7,10,15-16H2,1-2H3,(H,25,27)(H,26,28)/t17-,18+,22+/m0/s1
InChIKeyMYNCPRYCNHJTKD-NJNPRVFISA-N
MW394.51 g/mol
LogP5.14
Rot. Bonds7

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide (PubChem CID 11896715) has the molecular formula C24H30N2O3 and a molecular weight of 394.51 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide
PubChem CID11896715
Molecular FormulaC24H30N2O3
Molecular Weight394.51 g/mol
Exact Mass394.23
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H30N2O3/c1-17-7-6-10-22(18(17)2)26-24(28)16-15-23(27)25-19-11-13-21(14-12-19)29-20-8-4-3-5-9-20/h3-5,8-9,11-14,17-18,22H,6-7,10,15-16H2,1-2H3,(H,25,27)(H,26,28)/t17-,18+,22+/m0/s1
InChIKeyMYNCPRYCNHJTKD-NJNPRVFISA-N
XLogP5.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide with MolForge

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Related Compounds

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide
CID 11896713
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973
3-(3-methylpiperidin-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 109032975
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]acetamide
CID 11929471
2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 115923821
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 11938350
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 11919406
2-cyclohexyl-N-(4-phenoxyphenyl)acetamide
CID 806029
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51671096
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001
N-(2,3-dimethylcyclohexyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281380
2-[(2,3-dimethylcyclohexyl)amino]-N-(3-methoxyphenyl)acetamide
CID 43180111

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide (CID 11896715) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CCC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide?
The InChIKey is MYNCPRYCNHJTKD-NJNPRVFISA-N. The full InChI is InChI=1S/C24H30N2O3/c1-17-7-6-10-22(18(17)2)26-24(28)16-15-23(27)25-19-11-13-21(14-12-19)29-20-8-4-3-5-9-20/h3-5,8-9,11-14,17-18,22H,6-7,10,15-16H2,1-2H3,(H,25,27)(H,26,28)/t17-,18+,22+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide has a molecular weight of 394.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide is sourced from PubChem (CID 11896715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).