4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide

C17H22N2O4 — CID 58248643

IUPAC4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide
SMILESNC(=O)c1ccc(/C=C/C(=O)NCCCCCC(=O)CO)cc1
InChIInChI=1S/C17H22N2O4/c18-17(23)14-8-5-13(6-9-14)7-10-16(22)19-11-3-1-2-4-15(21)12-20/h5-10,20H,1-4,11-12H2,(H2,18,23)(H,19,22)/b10-7+
InChIKeyFNRQFMQTKCBTCQ-JXMROGBWSA-N
MW318.37 g/mol
LogP1.04
Rot. Bonds10

About 4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide

4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide (PubChem CID 58248643) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide
PubChem CID58248643
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide
SMILESNC(=O)c1ccc(/C=C/C(=O)NCCCCCC(=O)CO)cc1
InChIInChI=1S/C17H22N2O4/c18-17(23)14-8-5-13(6-9-14)7-10-16(22)19-11-3-1-2-4-15(21)12-20/h5-10,20H,1-4,11-12H2,(H2,18,23)(H,19,22)/b10-7+
InChIKeyFNRQFMQTKCBTCQ-JXMROGBWSA-N
XLogP1.04
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.04
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'}

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Related Compounds

(2E,4E)-N-(7-hydroxy-6-oxoheptyl)-5-pyridin-4-ylpenta-2,4-dienamide
CID 58248666
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107831861
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827
4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide
CID 115672232
4-[3-[[(E)-3-phenylprop-2-enoyl]amino]propanoylamino]benzamide
CID 9441769
(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
CID 113290885
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoylamino]benzamide
CID 8884640
3-(4-hydroxyphenyl)-N-[4-[3-[3-(4-hydroxyphenyl)prop-2-enoylamino]propylamino]butyl]prop-2-enamide
CID 73190496
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide (CID 58248643) is 4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide is NC(=O)c1ccc(/C=C/C(=O)NCCCCCC(=O)CO)cc1.
What is the InChIKey of 4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is FNRQFMQTKCBTCQ-JXMROGBWSA-N. The full InChI is InChI=1S/C17H22N2O4/c18-17(23)14-8-5-13(6-9-14)7-10-16(22)19-11-3-1-2-4-15(21)12-20/h5-10,20H,1-4,11-12H2,(H2,18,23)(H,19,22)/b10-7+.
What are the key properties of 4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide?
4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 318.37 g/mol, XLogP of 1.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 58248643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).