N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide

C27H36N2O2 — CID 100658483

IUPACN-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
SMILESO=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C27H36N2O2/c30-26(27(17-6-7-18-27)23-11-4-3-5-12-23)28-24-13-15-25(16-14-24)31-22-10-21-29-19-8-1-2-9-20-29/h3-5,11-16H,1-2,6-10,17-22H2,(H,28,30)
InChIKeyCFJGOJZVRIPPBF-UHFFFAOYSA-N
MW420.60 g/mol
LogP5.78
Rot. Bonds8

About N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide

N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide (PubChem CID 100658483) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
PubChem CID100658483
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC NameN-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
SMILESO=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C27H36N2O2/c30-26(27(17-6-7-18-27)23-11-4-3-5-12-23)28-24-13-15-25(16-14-24)31-22-10-21-29-19-8-1-2-9-20-29/h3-5,11-16H,1-2,6-10,17-22H2,(H,28,30)
InChIKeyCFJGOJZVRIPPBF-UHFFFAOYSA-N
XLogP5.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669515
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
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
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673262
1-(4-fluorophenyl)-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclopentane-1-carboxamide
CID 100664752
N-[4-[3-(dimethylamino)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658314
1-(4-chlorophenyl)-N-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]cyclopentane-1-carboxamide
CID 100665731
N-[4-[3-(diethylamino)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658332
1-(4-methylphenyl)-N-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]cyclopentane-1-carboxamide
CID 133179633
1-(4-methoxyphenyl)-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclopentane-1-carboxamide
CID 125060336
(4S)-N-(4-ethoxyphenyl)-1-ethyl-4-phenylazepane-4-carboxamide
CID 95100675

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide?
The IUPAC name of N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide (CID 100658483) is N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide?
The canonical SMILES for N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide is O=C(Nc1ccc(OCCCN2CCCCCC2)cc1)C1(c2ccccc2)CCCC1.
What is the InChIKey of N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide?
The InChIKey is CFJGOJZVRIPPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c30-26(27(17-6-7-18-27)23-11-4-3-5-12-23)28-24-13-15-25(16-14-24)31-22-10-21-29-19-8-1-2-9-20-29/h3-5,11-16H,1-2,6-10,17-22H2,(H,28,30).
What are the key properties of N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide?
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 100658483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).