N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide

C21H32N2O2 — CID 71883147

IUPACN-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide
SMILESCC1CCCC(OCc2cccc(NC(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C21H32N2O2/c1-17-8-6-11-20(14-17)25-16-18-9-7-10-19(15-18)22-21(24)23-12-4-2-3-5-13-23/h7,9-10,15,17,20H,2-6,8,11-14,16H2,1H3,(H,22,24)
InChIKeyLHGOZKRBAOPBDQ-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.19
Rot. Bonds4

About N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide

N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide (PubChem CID 71883147) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide
PubChem CID71883147
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC NameN-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide
SMILESCC1CCCC(OCc2cccc(NC(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C21H32N2O2/c1-17-8-6-11-20(14-17)25-16-18-9-7-10-19(15-18)22-21(24)23-12-4-2-3-5-13-23/h7,9-10,15,17,20H,2-6,8,11-14,16H2,1H3,(H,22,24)
InChIKeyLHGOZKRBAOPBDQ-UHFFFAOYSA-N
XLogP5.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 75437260
2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide
CID 95252065
2-(cyclopropylmethylamino)-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 119754463
2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 60599967
N-[3-(methoxymethyl)phenyl]azepane-1-carboxamide
CID 115581934
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]piperidine-3-carboxamide;hydrochloride
CID 119306626
4-amino-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]pentanamide;hydrochloride
CID 120561478
4-amino-3-methoxy-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]butanamide
CID 120590544
methyl N-[4-methyl-1-[3-[(3-methylcyclohexyl)oxymethyl]anilino]-1-oxopentan-2-yl]carbamate
CID 60599927
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-pyridin-4-ylethyl)oxamide
CID 86864516
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 71935987
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 71936006

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide?
The IUPAC name of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide (CID 71883147) is N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide is CC1CCCC(OCc2cccc(NC(=O)N3CCCCCC3)c2)C1.
What is the InChIKey of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide?
The InChIKey is LHGOZKRBAOPBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17-8-6-11-20(14-17)25-16-18-9-7-10-19(15-18)22-21(24)23-12-4-2-3-5-13-23/h7,9-10,15,17,20H,2-6,8,11-14,16H2,1H3,(H,22,24).
What are the key properties of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide?
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide has a molecular weight of 344.50 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 71883147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).