(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide

C28H36N4O3 — CID 15045376

IUPAC(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
SMILESCOc1ccc(CC(C)N(C)CCCNC(=O)C/C=C/c2ccc(-n3ccnc3)cc2)cc1OC
InChIInChI=1S/C28H36N4O3/c1-22(19-24-11-14-26(34-3)27(20-24)35-4)31(2)17-6-15-30-28(33)8-5-7-23-9-12-25(13-10-23)32-18-16-29-21-32/h5,7,9-14,16,18,20-22H,6,8,15,17,19H2,1-4H3,(H,30,33)/b7-5+
InChIKeyGKPVZKOQJDWGLQ-FNORWQNLSA-N
MW476.62 g/mol
LogP4.36
Rot. Bonds13

About (E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide

(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide (PubChem CID 15045376) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is (E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
PubChem CID15045376
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
SMILESCOc1ccc(CC(C)N(C)CCCNC(=O)C/C=C/c2ccc(-n3ccnc3)cc2)cc1OC
InChIInChI=1S/C28H36N4O3/c1-22(19-24-11-14-26(34-3)27(20-24)35-4)31(2)17-6-15-30-28(33)8-5-7-23-9-12-25(13-10-23)32-18-16-29-21-32/h5,7,9-14,16,18,20-22H,6,8,15,17,19H2,1-4H3,(H,30,33)/b7-5+
InChIKeyGKPVZKOQJDWGLQ-FNORWQNLSA-N
XLogP4.36
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide?
The IUPAC name of (E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide (CID 15045376) is (E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide.
What is the SMILES notation for (E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide?
The canonical SMILES for (E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide is COc1ccc(CC(C)N(C)CCCNC(=O)C/C=C/c2ccc(-n3ccnc3)cc2)cc1OC.
What is the InChIKey of (E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide?
The InChIKey is GKPVZKOQJDWGLQ-FNORWQNLSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-22(19-24-11-14-26(34-3)27(20-24)35-4)31(2)17-6-15-30-28(33)8-5-7-23-9-12-25(13-10-23)32-18-16-29-21-32/h5,7,9-14,16,18,20-22H,6,8,15,17,19H2,1-4H3,(H,30,33)/b7-5+.
What are the key properties of (E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide?
(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide has a molecular weight of 476.62 g/mol, XLogP of 4.36, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide is sourced from PubChem (CID 15045376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).