[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone

C17H23ClN2O2 — CID 134713238

IUPAC[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone
SMILESC/C=C/CN1CCCN(C(=O)c2ccc(Cl)cc2OC)CC1
InChIInChI=1S/C17H23ClN2O2/c1-3-4-8-19-9-5-10-20(12-11-19)17(21)15-7-6-14(18)13-16(15)22-2/h3-4,6-7,13H,5,8-12H2,1-2H3/b4-3+
InChIKeyDABVEYNTMUFXKE-ONEGZZNKSA-N
MW322.84 g/mol
LogP3.07
Rot. Bonds4

About [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone

[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone (PubChem CID 134713238) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone
PubChem CID134713238
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone
SMILESC/C=C/CN1CCCN(C(=O)c2ccc(Cl)cc2OC)CC1
InChIInChI=1S/C17H23ClN2O2/c1-3-4-8-19-9-5-10-20(12-11-19)17(21)15-7-6-14(18)13-16(15)22-2/h3-4,6-7,13H,5,8-12H2,1-2H3/b4-3+
InChIKeyDABVEYNTMUFXKE-ONEGZZNKSA-N
XLogP3.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid
CID 154914106
(4-chloro-2-methoxyphenyl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 167937294
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80666336
(4-chloro-2-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493215
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 60588635
4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
CID 62898123
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone
CID 137343850
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55624001

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
The IUPAC name of [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone (CID 134713238) is [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone is C/C=C/CN1CCCN(C(=O)c2ccc(Cl)cc2OC)CC1.
What is the InChIKey of [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
The InChIKey is DABVEYNTMUFXKE-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-3-4-8-19-9-5-10-20(12-11-19)17(21)15-7-6-14(18)13-16(15)22-2/h3-4,6-7,13H,5,8-12H2,1-2H3/b4-3+.
What are the key properties of [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone has a molecular weight of 322.84 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone is sourced from PubChem (CID 134713238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).