4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one

C22H25ClN2O2 — CID 25290553

IUPAC4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one
SMILESCOc1ccccc1/C=C/CN1CCC(=O)N(Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H25ClN2O2/c1-27-21-11-5-3-7-18(21)9-6-13-24-14-12-22(26)25(16-15-24)17-19-8-2-4-10-20(19)23/h2-11H,12-17H2,1H3/b9-6+
InChIKeyVRERAQPZHXSBOB-RMKNXTFCSA-N
MW384.91 g/mol
LogP4.10
Rot. Bonds6

About 4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one

4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one (PubChem CID 25290553) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one
PubChem CID25290553
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one
SMILESCOc1ccccc1/C=C/CN1CCC(=O)N(Cc2ccccc2Cl)CC1
InChIInChI=1S/C22H25ClN2O2/c1-27-21-11-5-3-7-18(21)9-6-13-24-14-12-22(26)25(16-15-24)17-19-8-2-4-10-20(19)23/h2-11H,12-17H2,1H3/b9-6+
InChIKeyVRERAQPZHXSBOB-RMKNXTFCSA-N
XLogP4.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;hydrochloride
CID 2868825
4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methylpiperazine-2-carboxylic acid
CID 56704200
(9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95140890
(4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[3-(2-methoxyphenyl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 91940032
1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 56918448
(6R)-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97154134
(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
CID 157011117
9-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56754931
(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidine-3-carboxamide
CID 30981483
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
4-(2-methoxyphenyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
CID 46966006
(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol
CID 129487837

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one (CID 25290553) is 4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one is COc1ccccc1/C=C/CN1CCC(=O)N(Cc2ccccc2Cl)CC1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one?
The InChIKey is VRERAQPZHXSBOB-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-27-21-11-5-3-7-18(21)9-6-13-24-14-12-22(26)25(16-15-24)17-19-8-2-4-10-20(19)23/h2-11H,12-17H2,1H3/b9-6+.
What are the key properties of 4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one?
4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one has a molecular weight of 384.91 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one is sourced from PubChem (CID 25290553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).