4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile

C24H26ClN3O3 — CID 55716157

IUPAC4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCCOc1c(Cl)cc(/C=C/C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C24H26ClN3O3/c1-3-31-24-21(25)15-19(16-22(24)30-2)7-10-23(29)28-12-4-11-27(13-14-28)20-8-5-18(17-26)6-9-20/h5-10,15-16H,3-4,11-14H2,1-2H3/b10-7+
InChIKeyPGVJYGYEOTVAKM-JXMROGBWSA-N
MW439.94 g/mol
LogP4.37
Rot. Bonds6

About 4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55716157) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55716157
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCCOc1c(Cl)cc(/C=C/C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C24H26ClN3O3/c1-3-31-24-21(25)15-19(16-22(24)30-2)7-10-23(29)28-12-4-11-27(13-14-28)20-8-5-18(17-26)6-9-20/h5-10,15-16H,3-4,11-14H2,1-2H3/b10-7+
InChIKeyPGVJYGYEOTVAKM-JXMROGBWSA-N
XLogP4.37
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55918519
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78777649
4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716252
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
(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-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide
CID 55595175
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 98806935
N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 55963245
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55917622
2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 55715861
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 86973903

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile (CID 55716157) is 4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile is CCOc1c(Cl)cc(/C=C/C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1OC.
What is the InChIKey of 4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is PGVJYGYEOTVAKM-JXMROGBWSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-3-31-24-21(25)15-19(16-22(24)30-2)7-10-23(29)28-12-4-11-27(13-14-28)20-8-5-18(17-26)6-9-20/h5-10,15-16H,3-4,11-14H2,1-2H3/b10-7+.
What are the key properties of 4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 439.94 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55716157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).