[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone

C15H20BrClN2O2 — CID 80666336

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(CCBr)CC1
InChIInChI=1S/C15H20BrClN2O2/c1-21-14-4-3-12(17)11-13(14)15(20)19-7-2-6-18(8-5-16)9-10-19/h3-4,11H,2,5-10H2,1H3
InChIKeyWZQZYEUPOPASNK-UHFFFAOYSA-N
MW375.69 g/mol
LogP2.89
Rot. Bonds4

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone (PubChem CID 80666336) has the molecular formula C15H20BrClN2O2 and a molecular weight of 375.69 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
PubChem CID80666336
Molecular FormulaC15H20BrClN2O2
Molecular Weight375.69 g/mol
Exact Mass374.04
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(CCBr)CC1
InChIInChI=1S/C15H20BrClN2O2/c1-21-14-4-3-12(17)11-13(14)15(20)19-7-2-6-18(8-5-16)9-10-19/h3-4,11H,2,5-10H2,1H3
InChIKeyWZQZYEUPOPASNK-UHFFFAOYSA-N
XLogP2.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.69
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 108546186
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 108546172
(5-chloro-2-methoxyphenyl)-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methanone
CID 52907336
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 60588635
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 114025204

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone (CID 80666336) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone is COc1ccc(Cl)cc1C(=O)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The InChIKey is WZQZYEUPOPASNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2O2/c1-21-14-4-3-12(17)11-13(14)15(20)19-7-2-6-18(8-5-16)9-10-19/h3-4,11H,2,5-10H2,1H3.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone has a molecular weight of 375.69 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone is sourced from PubChem (CID 80666336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).