(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone

C17H24BrNO2 — CID 62078417

IUPAC(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C17H24BrNO2/c1-3-5-13-6-4-10-19(11-9-13)17(20)14-7-8-16(21-2)15(18)12-14/h7-8,12-13H,3-6,9-11H2,1-2H3
InChIKeyCSLLLKZLVHXIAT-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.50
Rot. Bonds4

About (3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone

(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone (PubChem CID 62078417) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone
PubChem CID62078417
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2ccc(OC)c(Br)c2)CC1
InChIInChI=1S/C17H24BrNO2/c1-3-5-13-6-4-10-19(11-9-13)17(20)14-7-8-16(21-2)15(18)12-14/h7-8,12-13H,3-6,9-11H2,1-2H3
InChIKeyCSLLLKZLVHXIAT-UHFFFAOYSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-methoxy-4-[(4R)-4-propylazepane-1-carbonyl]phenoxy]acetamide
CID 94797465
(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110610262
(3-bromo-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398712
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
(3-hydroxy-4-methoxyphenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 112696542
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
(6-bromo-3-pyridinyl)-(4-propylazepan-1-yl)methanone
CID 66464344
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778016
(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113348315

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone (CID 62078417) is (3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone is CCCC1CCCN(C(=O)c2ccc(OC)c(Br)c2)CC1.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone?
The InChIKey is CSLLLKZLVHXIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-3-5-13-6-4-10-19(11-9-13)17(20)14-7-8-16(21-2)15(18)12-14/h7-8,12-13H,3-6,9-11H2,1-2H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone?
(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone has a molecular weight of 354.29 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone is sourced from PubChem (CID 62078417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).