4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C25H30N2O4 — CID 6374728

IUPAC4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)N/C(=C\C=C\c2ccccc2)C(=O)NCCCO)cc1
InChIInChI=1S/C25H30N2O4/c1-2-3-19-31-22-15-13-21(14-16-22)24(29)27-23(25(30)26-17-8-18-28)12-7-11-20-9-5-4-6-10-20/h4-7,9-16,28H,2-3,8,17-19H2,1H3,(H,26,30)(H,27,29)/b11-7+,23-12-
InChIKeyKDVMAYKPUPQRAR-ODPYEHHCSA-N
MW422.53 g/mol
LogP3.69
Rot. Bonds12

About 4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 6374728) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
PubChem CID6374728
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)N/C(=C\C=C\c2ccccc2)C(=O)NCCCO)cc1
InChIInChI=1S/C25H30N2O4/c1-2-3-19-31-22-15-13-21(14-16-22)24(29)27-23(25(30)26-17-8-18-28)12-7-11-20-9-5-4-6-10-20/h4-7,9-16,28H,2-3,8,17-19H2,1H3,(H,26,30)(H,27,29)/b11-7+,23-12-
InChIKeyKDVMAYKPUPQRAR-ODPYEHHCSA-N
XLogP3.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[(2E,4E)-1-(ethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2245743
4-butoxy-N-[(2E,4E)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2255059
N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 6533578
4-butoxy-N-(1-morpholin-4-yl-1-oxo-5-phenylpenta-2,4-dien-2-yl)benzamide
CID 2907636
2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 2909548
4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908723
4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 76591982
(2Z,4E)-5-phenyl-2-(3-phenylprop-2-enoylamino)-N-propylpenta-2,4-dienamide
CID 155277984
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 6374728) is 4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is CCCCOc1ccc(C(=O)N/C(=C\C=C\c2ccccc2)C(=O)NCCCO)cc1.
What is the InChIKey of 4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The InChIKey is KDVMAYKPUPQRAR-ODPYEHHCSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-2-3-19-31-22-15-13-21(14-16-22)24(29)27-23(25(30)26-17-8-18-28)12-7-11-20-9-5-4-6-10-20/h4-7,9-16,28H,2-3,8,17-19H2,1H3,(H,26,30)(H,27,29)/b11-7+,23-12-.
What are the key properties of 4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 422.53 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 6374728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).