(3-chlorophenyl)-(4-propylazepan-1-yl)methanone

C16H22ClNO — CID 142181487

IUPAC(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H22ClNO/c1-2-5-13-6-4-10-18(11-9-13)16(19)14-7-3-8-15(17)12-14/h3,7-8,12-13H,2,4-6,9-11H2,1H3
InChIKeyBNMCDZBPMABEKA-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.38
Rot. Bonds3

About (3-chlorophenyl)-(4-propylazepan-1-yl)methanone

(3-chlorophenyl)-(4-propylazepan-1-yl)methanone (PubChem CID 142181487) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is (3-chlorophenyl)-(4-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
PubChem CID142181487
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H22ClNO/c1-2-5-13-6-4-10-18(11-9-13)16(19)14-7-3-8-15(17)12-14/h3,7-8,12-13H,2,4-6,9-11H2,1H3
InChIKeyBNMCDZBPMABEKA-UHFFFAOYSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-5-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107952466
(3-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551547
(3-chlorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 110869857
(3-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248550
(3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 115930560
(3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746304
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
[4-[[1-(3-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150363
(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone
CID 62078417
(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone
CID 107030651
(3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 42656405

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(4-propylazepan-1-yl)methanone?
The IUPAC name of (3-chlorophenyl)-(4-propylazepan-1-yl)methanone (CID 142181487) is (3-chlorophenyl)-(4-propylazepan-1-yl)methanone.
What is the SMILES notation for (3-chlorophenyl)-(4-propylazepan-1-yl)methanone?
The canonical SMILES for (3-chlorophenyl)-(4-propylazepan-1-yl)methanone is CCCC1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (3-chlorophenyl)-(4-propylazepan-1-yl)methanone?
The InChIKey is BNMCDZBPMABEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-2-5-13-6-4-10-18(11-9-13)16(19)14-7-3-8-15(17)12-14/h3,7-8,12-13H,2,4-6,9-11H2,1H3.
What are the key properties of (3-chlorophenyl)-(4-propylazepan-1-yl)methanone?
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone has a molecular weight of 279.81 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(4-propylazepan-1-yl)methanone is sourced from PubChem (CID 142181487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).