(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one

C24H29ClN2O3 — CID 34739056

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCN(Cc3ccccc3C)CC2)cc(Cl)c1OC
InChIInChI=1S/C24H29ClN2O3/c1-18-7-4-5-8-20(18)17-26-11-6-12-27(14-13-26)23(28)10-9-19-15-21(25)24(30-3)22(16-19)29-2/h4-5,7-10,15-16H,6,11-14,17H2,1-3H3/b10-9+
InChIKeyRXUAWUSGUKHLEV-MDZDMXLPSA-N
MW428.96 g/mol
LogP4.41
Rot. Bonds6

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 34739056) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID34739056
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCN(Cc3ccccc3C)CC2)cc(Cl)c1OC
InChIInChI=1S/C24H29ClN2O3/c1-18-7-4-5-8-20(18)17-26-11-6-12-27(14-13-26)23(28)10-9-19-15-21(25)24(30-3)22(16-19)29-2/h4-5,7-10,15-16H,6,11-14,17H2,1-3H3/b10-9+
InChIKeyRXUAWUSGUKHLEV-MDZDMXLPSA-N
XLogP4.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641621
(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55673099
2-[2-methoxy-4-[(E)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 34741116
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769629
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55918519
3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 75618251
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19325620
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19325622
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 141229851
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 34739056) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCCN(Cc3ccccc3C)CC2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is RXUAWUSGUKHLEV-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-18-7-4-5-8-20(18)17-26-11-6-12-27(14-13-26)23(28)10-9-19-15-21(25)24(30-3)22(16-19)29-2/h4-5,7-10,15-16H,6,11-14,17H2,1-3H3/b10-9+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 428.96 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 34739056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).