(2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone

C15H21ClN2O — CID 82249160

IUPAC(2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)C1CNCCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C15H21ClN2O/c1-11(2)14-10-17-8-5-9-18(14)15(19)12-6-3-4-7-13(12)16/h3-4,6-7,11,14,17H,5,8-10H2,1-2H3
InChIKeyBQELIIJFMFBJMX-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.80
Rot. Bonds2

About (2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone

(2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 82249160) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is (2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID82249160
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name(2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)C1CNCCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C15H21ClN2O/c1-11(2)14-10-17-8-5-9-18(14)15(19)12-6-3-4-7-13(12)16/h3-4,6-7,11,14,17H,5,8-10H2,1-2H3
InChIKeyBQELIIJFMFBJMX-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 82249160) is (2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone is CC(C)C1CNCCCN1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is BQELIIJFMFBJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-11(2)14-10-17-8-5-9-18(14)15(19)12-6-3-4-7-13(12)16/h3-4,6-7,11,14,17H,5,8-10H2,1-2H3.
What are the key properties of (2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone?
(2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 280.80 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(2-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82249160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).