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

C23H27ClN2O4 — CID 55918519

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc(N2CCCN(C(=O)/C=C/c3cc(Cl)c(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C23H27ClN2O4/c1-28-19-8-6-18(7-9-19)25-11-4-12-26(14-13-25)22(27)10-5-17-15-20(24)23(30-3)21(16-17)29-2/h5-10,15-16H,4,11-14H2,1-3H3/b10-5+
InChIKeyJNPJLGPBAIYHAU-BJMVGYQFSA-N
MW430.93 g/mol
LogP4.12
Rot. Bonds6

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

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 55918519) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID55918519
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc(N2CCCN(C(=O)/C=C/c3cc(Cl)c(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C23H27ClN2O4/c1-28-19-8-6-18(7-9-19)25-11-4-12-26(14-13-25)22(27)10-5-17-15-20(24)23(30-3)21(16-17)29-2/h5-10,15-16H,4,11-14H2,1-3H3/b10-5+
InChIKeyJNPJLGPBAIYHAU-BJMVGYQFSA-N
XLogP4.12
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769629
4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716157
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55917622
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9272098
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
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 34739056
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
(E)-3-(2,3-dichlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158405
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022799
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 55918519) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one is COc1ccc(N2CCCN(C(=O)/C=C/c3cc(Cl)c(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is JNPJLGPBAIYHAU-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-28-19-8-6-18(7-9-19)25-11-4-12-26(14-13-25)22(27)10-5-17-15-20(24)23(30-3)21(16-17)29-2/h5-10,15-16H,4,11-14H2,1-3H3/b10-5+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 430.93 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55918519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).