N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide

C17H20N4O3 — CID 135771135

IUPACN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C17H20N4O3/c1-3-5-16(23)19-12-7-8-15(22)13(10-12)11(2)20-21-17(24)14-6-4-9-18-14/h4,6-10,18,22H,3,5H2,1-2H3,(H,19,23)(H,21,24)/b20-11+
InChIKeyHECPEDIQWAMREK-RGVLZGJSSA-N
MW328.37 g/mol
LogP2.61
Rot. Bonds6

About N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide

N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 135771135) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID135771135
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C17H20N4O3/c1-3-5-16(23)19-12-7-8-15(22)13(10-12)11(2)20-21-17(24)14-6-4-9-18-14/h4,6-10,18,22H,3,5H2,1-2H3,(H,19,23)(H,21,24)/b20-11+
InChIKeyHECPEDIQWAMREK-RGVLZGJSSA-N
XLogP2.61
TPSA106.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 135824450
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135730809
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide
CID 135749482
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide
CID 135811520
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771109
N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135731077
N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide
CID 135730875
N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide
CID 135784671
N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135689849
5-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylate
CID 8872528
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-1H-pyrrole-2-carboxamide
CID 135771089
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9026979

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide (CID 135771135) is N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide is CCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2ccc[nH]2)c1.
What is the InChIKey of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is HECPEDIQWAMREK-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-5-16(23)19-12-7-8-15(22)13(10-12)11(2)20-21-17(24)14-6-4-9-18-14/h4,6-10,18,22H,3,5H2,1-2H3,(H,19,23)(H,21,24)/b20-11+.
What are the key properties of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide?
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135771135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).