(4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C13H17ClN2O — CID 6468841

IUPAC(4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H17ClN2O/c1-15-7-2-8-16(10-9-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyBFQKRFIDDKZRPI-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.12
Rot. Bonds1

About (4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 6468841) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is (4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID6468841
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name(4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H17ClN2O/c1-15-7-2-8-16(10-9-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyBFQKRFIDDKZRPI-UHFFFAOYSA-N
XLogP2.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 6468841) is (4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is BFQKRFIDDKZRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-15-7-2-8-16(10-9-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of (4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 252.75 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 6468841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).