[1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone

C25H31ClN2O2 — CID 110148522

IUPAC[1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(N1CCNCC(COCc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C25H31ClN2O2/c26-23-10-8-22(9-11-23)25(12-4-5-13-25)24(29)28-15-14-27-16-21(17-28)19-30-18-20-6-2-1-3-7-20/h1-3,6-11,21,27H,4-5,12-19H2
InChIKeySLFZSXMMERKSIQ-UHFFFAOYSA-N
MW426.99 g/mol
LogP4.42
Rot. Bonds6

About [1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone

[1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110148522) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone
PubChem CID110148522
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC Name[1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(N1CCNCC(COCc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C25H31ClN2O2/c26-23-10-8-22(9-11-23)25(12-4-5-13-25)24(29)28-15-14-27-16-21(17-28)19-30-18-20-6-2-1-3-7-20/h1-3,6-11,21,27H,4-5,12-19H2
InChIKeySLFZSXMMERKSIQ-UHFFFAOYSA-N
XLogP4.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone (CID 110148522) is [1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone is O=C(N1CCNCC(COCc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is SLFZSXMMERKSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c26-23-10-8-22(9-11-23)25(12-4-5-13-25)24(29)28-15-14-27-16-21(17-28)19-30-18-20-6-2-1-3-7-20/h1-3,6-11,21,27H,4-5,12-19H2.
What are the key properties of [1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone?
[1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 426.99 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopentyl]-[6-(phenylmethoxymethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110148522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).