N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

C27H36N4O3 — CID 3204962

IUPACN'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(C(C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCCC2)cc1
InChIInChI=1S/C27H36N4O3/c1-19(2)29-27(34)26(21-14-12-20(3)13-15-21)31(22-9-5-4-6-10-22)25(33)17-16-24(32)30-23-11-7-8-18-28-23/h7-8,11-15,18-19,22,26H,4-6,9-10,16-17H2,1-3H3,(H,29,34)(H,28,30,32)
InChIKeyLBWVOSXADRZXOM-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.54
Rot. Bonds9

About N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204962) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204962
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC NameN'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(C(C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCCC2)cc1
InChIInChI=1S/C27H36N4O3/c1-19(2)29-27(34)26(21-14-12-20(3)13-15-21)31(22-9-5-4-6-10-22)25(33)17-16-24(32)30-23-11-7-8-18-28-23/h7-8,11-15,18-19,22,26H,4-6,9-10,16-17H2,1-3H3,(H,29,34)(H,28,30,32)
InChIKeyLBWVOSXADRZXOM-UHFFFAOYSA-N
XLogP4.54
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 40901613
N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide
CID 3871123
N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205185
N'-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide
CID 3205008
N'-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204960
N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204915
N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 40901617
N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204934
N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204985
N'-(2-ethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204941
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide
CID 40901671
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 98101975

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204962) is N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is Cc1ccc(C(C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCCC2)cc1.
What is the InChIKey of N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is LBWVOSXADRZXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-19(2)29-27(34)26(21-14-12-20(3)13-15-21)31(22-9-5-4-6-10-22)25(33)17-16-24(32)30-23-11-7-8-18-28-23/h7-8,11-15,18-19,22,26H,4-6,9-10,16-17H2,1-3H3,(H,29,34)(H,28,30,32).
What are the key properties of N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 464.61 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).