(E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide

C23H28N2O3 — CID 7582196

IUPAC(E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(N3CCCCCC3)cc2)c1OC
InChIInChI=1S/C23H28N2O3/c1-27-21-9-7-8-18(23(21)28-2)10-15-22(26)24-19-11-13-20(14-12-19)25-16-5-3-4-6-17-25/h7-15H,3-6,16-17H2,1-2H3,(H,24,26)/b15-10+
InChIKeyFDHIICWALTZCGG-XNTDXEJSSA-N
MW380.49 g/mol
LogP4.74
Rot. Bonds6

About (E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide

(E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide (PubChem CID 7582196) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
PubChem CID7582196
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(N3CCCCCC3)cc2)c1OC
InChIInChI=1S/C23H28N2O3/c1-27-21-9-7-8-18(23(21)28-2)10-15-22(26)24-19-11-13-20(14-12-19)25-16-5-3-4-6-17-25/h7-15H,3-6,16-17H2,1-2H3,(H,24,26)/b15-10+
InChIKeyFDHIICWALTZCGG-XNTDXEJSSA-N
XLogP4.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46524125
(E)-N-(4-acetamidophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7945153
(E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 2677492
(E)-N-[4-(carbamoylamino)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46518654
(E)-3-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 30857760
3-(2,3-dimethoxyphenyl)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide
CID 3490612
(E)-3-(2-chlorophenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 100508734
(E)-3-(2,3-dimethoxyphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 8001993
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1189198
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2590853
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2085926

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide (CID 7582196) is (E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2ccc(N3CCCCCC3)cc2)c1OC.
What is the InChIKey of (E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The InChIKey is FDHIICWALTZCGG-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-27-21-9-7-8-18(23(21)28-2)10-15-22(26)24-19-11-13-20(14-12-19)25-16-5-3-4-6-17-25/h7-15H,3-6,16-17H2,1-2H3,(H,24,26)/b15-10+.
What are the key properties of (E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
(E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide has a molecular weight of 380.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7582196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).