N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide

C20H36N2O3 — CID 178126271

IUPACN-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide
SMILESCCCCNC(=O)CCCC(=O)NCC1CCC(C(=O)C(C)C)CC1
InChIInChI=1S/C20H36N2O3/c1-4-5-13-21-18(23)7-6-8-19(24)22-14-16-9-11-17(12-10-16)20(25)15(2)3/h15-17H,4-14H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyFPHDVFDKWBQESS-UHFFFAOYSA-N
MW352.52 g/mol
LogP3.22
Rot. Bonds11

About N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide

N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide (PubChem CID 178126271) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide.

Molecular Properties

Compound NameN-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide
PubChem CID178126271
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC NameN-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide
SMILESCCCCNC(=O)CCCC(=O)NCC1CCC(C(=O)C(C)C)CC1
InChIInChI=1S/C20H36N2O3/c1-4-5-13-21-18(23)7-6-8-19(24)22-14-16-9-11-17(12-10-16)20(25)15(2)3/h15-17H,4-14H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyFPHDVFDKWBQESS-UHFFFAOYSA-N
XLogP3.22
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(pentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 21470545
N-[(4-chlorocyclohexyl)methyl]octanamide
CID 106133761
N-[4-(butylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 3067803
N-[(4-aminocyclohexyl)methyl]pentanamide
CID 106124302
N-[4-(2-methylbutylamino)-4-oxobutyl]-N'-[4-(2-methylpropanoyl)cyclohexyl]pentanediamide
CID 167464295
5-[(4-methylcyclohexyl)methylamino]-5-oxopentanoic acid
CID 63243932
N-[(3-chlorocyclopentyl)methyl]pentanamide
CID 106127433
N-[(4-ethylcyclohexyl)methyl]-4-(propan-2-ylamino)butanamide
CID 54880970
N-(cyclopropylmethyl)-4-(methylamino)butanamide
CID 60841851
N-[(4-chlorocyclohexyl)methyl]butanamide
CID 106133703
5-hydroxy-N-[(4-methylcyclohexyl)methyl]pentanamide
CID 79208918
N-[(3-chlorocyclopentyl)methyl]decanamide
CID 106126403

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide?
The IUPAC name of N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide (CID 178126271) is N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide.
What is the SMILES notation for N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide?
The canonical SMILES for N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide is CCCCNC(=O)CCCC(=O)NCC1CCC(C(=O)C(C)C)CC1.
What is the InChIKey of N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide?
The InChIKey is FPHDVFDKWBQESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-4-5-13-21-18(23)7-6-8-19(24)22-14-16-9-11-17(12-10-16)20(25)15(2)3/h15-17H,4-14H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide?
N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide has a molecular weight of 352.52 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pentanediamide is sourced from PubChem (CID 178126271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).