N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide

C27H36N2O2 — CID 100669515

IUPACN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C27H36N2O2/c30-26(27(17-7-4-8-18-27)23-11-5-3-6-12-23)28-24-13-15-25(16-14-24)31-22-21-29-19-9-1-2-10-20-29/h3,5-6,11-16H,1-2,4,7-10,17-22H2,(H,28,30)
InChIKeyQVLBHGIGFMBBKW-UHFFFAOYSA-N
MW420.60 g/mol
LogP5.78
Rot. Bonds7

About N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide

N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide (PubChem CID 100669515) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
PubChem CID100669515
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C27H36N2O2/c30-26(27(17-7-4-8-18-27)23-11-5-3-6-12-23)28-24-13-15-25(16-14-24)31-22-21-29-19-9-1-2-10-20-29/h3,5-6,11-16H,1-2,4,7-10,17-22H2,(H,28,30)
InChIKeyQVLBHGIGFMBBKW-UHFFFAOYSA-N
XLogP5.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658483
N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669431
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-chlorophenyl)cyclopentane-1-carboxamide
CID 100666686
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673262
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683600
1-(4-chlorophenyl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100665527
1-methoxy-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100702903
4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100680832
N-[4-[3-(dimethylamino)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658314
1-(4-chlorophenyl)-N-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]cyclopentane-1-carboxamide
CID 100665537
1-(4-methoxyphenyl)-N-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100678357

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide (CID 100669515) is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide is O=C(Nc1ccc(OCCN2CCCCCC2)cc1)C1(c2ccccc2)CCCCC1.
What is the InChIKey of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide?
The InChIKey is QVLBHGIGFMBBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c30-26(27(17-7-4-8-18-27)23-11-5-3-6-12-23)28-24-13-15-25(16-14-24)31-22-21-29-19-9-1-2-10-20-29/h3,5-6,11-16H,1-2,4,7-10,17-22H2,(H,28,30).
What are the key properties of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide?
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 100669515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).