[2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone

C27H29NO2 — CID 10179058

IUPAC[2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCCCCC1CCOc1ccccc1
InChIInChI=1S/C27H29NO2/c29-27(26-18-10-9-17-25(26)22-12-4-1-5-13-22)28-20-11-3-6-14-23(28)19-21-30-24-15-7-2-8-16-24/h1-2,4-5,7-10,12-13,15-18,23H,3,6,11,14,19-21H2
InChIKeyUCWQZQWQRHRBCO-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.21
Rot. Bonds6

About [2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone

[2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone (PubChem CID 10179058) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is [2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone
PubChem CID10179058
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name[2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCCCCC1CCOc1ccccc1
InChIInChI=1S/C27H29NO2/c29-27(26-18-10-9-17-25(26)22-12-4-1-5-13-22)28-20-11-3-6-14-23(28)19-21-30-24-15-7-2-8-16-24/h1-2,4-5,7-10,12-13,15-18,23H,3,6,11,14,19-21H2
InChIKeyUCWQZQWQRHRBCO-UHFFFAOYSA-N
XLogP6.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-phenylmethoxyethyl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 10135575
[2-[2-[(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-(2-phenylphenyl)methanone
CID 10136736
[2-(aminomethyl)pyrrolidin-1-yl]-(2-phenylphenyl)methanone
CID 134408479
[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]-(2-phenylphenyl)methanone
CID 14068808
1-[2-(2-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 82354475
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
1-(4-fluorophenyl)-3-[[1-(2-phenylbenzoyl)piperidin-2-yl]methyl]urea
CID 10224695
[2-(2-hydroxyethyl)piperidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 110887019
[2-(2-chloroethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63394055
1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
CID 116639088
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 23607111

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone (CID 10179058) is [2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone is O=C(c1ccccc1-c1ccccc1)N1CCCCCC1CCOc1ccccc1.
What is the InChIKey of [2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone?
The InChIKey is UCWQZQWQRHRBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c29-27(26-18-10-9-17-25(26)22-12-4-1-5-13-22)28-20-11-3-6-14-23(28)19-21-30-24-15-7-2-8-16-24/h1-2,4-5,7-10,12-13,15-18,23H,3,6,11,14,19-21H2.
What are the key properties of [2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone?
[2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone has a molecular weight of 399.53 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenoxyethyl)azepan-1-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 10179058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).