(E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

C25H28N2O2 — CID 1313215

IUPAC(E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCN(C(=O)/C=C/c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C25H28N2O2/c1-20-4-8-22(9-5-20)12-14-24(28)26-16-3-17-27(19-18-26)25(29)15-13-23-10-6-21(2)7-11-23/h4-15H,3,16-19H2,1-2H3/b14-12+,15-13+
InChIKeyHNZRVUPJMATSNB-QUMQEAAQSA-N
MW388.51 g/mol
LogP4.09
Rot. Bonds4

About (E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 1313215) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID1313215
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name(E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCN(C(=O)/C=C/c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C25H28N2O2/c1-20-4-8-22(9-5-20)12-14-24(28)26-16-3-17-27(19-18-26)25(29)15-13-23-10-6-21(2)7-11-23/h4-15H,3,16-19H2,1-2H3/b14-12+,15-13+
InChIKeyHNZRVUPJMATSNB-QUMQEAAQSA-N
XLogP4.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 1313215) is (E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCCN(C(=O)/C=C/c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is HNZRVUPJMATSNB-QUMQEAAQSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-20-4-8-22(9-5-20)12-14-24(28)26-16-3-17-27(19-18-26)25(29)15-13-23-10-6-21(2)7-11-23/h4-15H,3,16-19H2,1-2H3/b14-12+,15-13+.
What are the key properties of (E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 388.51 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 1313215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).