N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C27H36N4O4 — CID 3205185

IUPACN'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1
InChIInChI=1S/C27H36N4O4/c1-20-11-13-21(14-12-20)26(27(34)29-18-19-35-2)31(22-8-4-3-5-9-22)25(33)16-15-24(32)30-23-10-6-7-17-28-23/h6-7,10-14,17,22,26H,3-5,8-9,15-16,18-19H2,1-2H3,(H,29,34)(H,28,30,32)
InChIKeyCRWLNFVEIOKNFV-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.77
Rot. Bonds11

About N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3205185) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3205185
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC NameN'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1
InChIInChI=1S/C27H36N4O4/c1-20-11-13-21(14-12-20)26(27(34)29-18-19-35-2)31(22-8-4-3-5-9-22)25(33)16-15-24(32)30-23-10-6-7-17-28-23/h6-7,10-14,17,22,26H,3-5,8-9,15-16,18-19H2,1-2H3,(H,29,34)(H,28,30,32)
InChIKeyCRWLNFVEIOKNFV-UHFFFAOYSA-N
XLogP3.77
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204962
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'-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide
CID 3205008
N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901811
N'-[(1S)-2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
CID 40901737
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 98101975
N'-(2-methoxyethyl)-N'-[(1R)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901718
N'-(furan-2-ylmethyl)-N'-[(1R)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 40901792
N'-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204960
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylpentanediamide
CID 3197370
2-[(2-chloroacetyl)-cyclopentylamino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 4276966

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 3205185) is N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1.
What is the InChIKey of N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is CRWLNFVEIOKNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-20-11-13-21(14-12-20)26(27(34)29-18-19-35-2)31(22-8-4-3-5-9-22)25(33)16-15-24(32)30-23-10-6-7-17-28-23/h6-7,10-14,17,22,26H,3-5,8-9,15-16,18-19H2,1-2H3,(H,29,34)(H,28,30,32).
What are the key properties of N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 480.61 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-[2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).