(E)-but-2-enedioic acid;N-propylbenzamide

C14H17NO5 — CID 69498373

IUPAC(E)-but-2-enedioic acid;N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H13NO.C4H4O4/c1-2-8-11-10(12)9-6-4-3-5-7-9;5-3(6)1-2-4(7)8/h3-7H,2,8H2,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGBFAVBOHFYDGRF-WLHGVMLRSA-N
MW279.29 g/mol
LogP1.54
Rot. Bonds5

About (E)-but-2-enedioic acid;N-propylbenzamide

(E)-but-2-enedioic acid;N-propylbenzamide (PubChem CID 69498373) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-propylbenzamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-propylbenzamide
PubChem CID69498373
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(E)-but-2-enedioic acid;N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H13NO.C4H4O4/c1-2-8-11-10(12)9-6-4-3-5-7-9;5-3(6)1-2-4(7)8/h3-7H,2,8H2,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGBFAVBOHFYDGRF-WLHGVMLRSA-N
XLogP1.54
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;N-propylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-oxo-4-(propylamino)butyl]benzamide
CID 78795088
3-[(E)-2-phenylethenyl]-N-propylbenzamide
CID 67215100
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
N-ethylbenzamide
CID 160772566
3-(2-phenylethyl)-N-propylbenzamide
CID 67214540
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
N-(2-benzamidoethyl)-4-ethylbenzamide
CID 84532761
N-ethylbenzamide;hydrochloride
CID 57444995
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
N-octadec-9-enylbenzamide
CID 54554566
N-(2-aminoethyl)benzamide;ethane
CID 143976252

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-propylbenzamide?
The IUPAC name of (E)-but-2-enedioic acid;N-propylbenzamide (CID 69498373) is (E)-but-2-enedioic acid;N-propylbenzamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-propylbenzamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-propylbenzamide is CCCNC(=O)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-propylbenzamide?
The InChIKey is GBFAVBOHFYDGRF-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H13NO.C4H4O4/c1-2-8-11-10(12)9-6-4-3-5-7-9;5-3(6)1-2-4(7)8/h3-7H,2,8H2,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-propylbenzamide?
(E)-but-2-enedioic acid;N-propylbenzamide has a molecular weight of 279.29 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-propylbenzamide is sourced from PubChem (CID 69498373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).