(E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide

C21H22N4O3 — CID 118116502

IUPAC(E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)nc(OCc1ccccc1)n2N1CCCC1)NO
InChIInChI=1S/C21H22N4O3/c26-20(23-27)11-9-16-8-10-19-18(14-16)22-21(25(19)24-12-4-5-13-24)28-15-17-6-2-1-3-7-17/h1-3,6-11,14,27H,4-5,12-13,15H2,(H,23,26)/b11-9+
InChIKeyQXNQIPLHQBGZRV-PKNBQFBNSA-N
MW378.43 g/mol
LogP2.87
Rot. Bonds6

About (E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide

(E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide (PubChem CID 118116502) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide
PubChem CID118116502
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)nc(OCc1ccccc1)n2N1CCCC1)NO
InChIInChI=1S/C21H22N4O3/c26-20(23-27)11-9-16-8-10-19-18(14-16)22-21(25(19)24-12-4-5-13-24)28-15-17-6-2-1-3-7-17/h1-3,6-11,14,27H,4-5,12-13,15H2,(H,23,26)/b11-9+
InChIKeyQXNQIPLHQBGZRV-PKNBQFBNSA-N
XLogP2.87
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride
CID 44564678
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11452842
N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide
CID 72757507
N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide
CID 72772160
(E)-N-hydroxy-3-[1-methyl-2-(3-phenylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11186705
(E)-3-[1-(1-benzylpiperidin-4-yl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 11751988
(E)-N-hydroxy-3-[1-(2-phenylethyl)-3-(pyrrolidin-1-ylmethyl)indol-5-yl]prop-2-enamide
CID 11853117
(E)-3-(1-benzylindazol-5-yl)-N-hydroxyprop-2-enamide
CID 170647943
(E)-N-hydroxy-3-[1-(2-methylpropyl)-2-(4-phenylbutyl)benzimidazol-5-yl]prop-2-enamide
CID 58816194
(E)-3-[1-(4-benzylcyclohexyl)-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 58816189
(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 89061370
(E)-3-(2-benzylindazol-5-yl)-N-hydroxyprop-2-enamide
CID 170647942

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide (CID 118116502) is (E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)nc(OCc1ccccc1)n2N1CCCC1)NO.
What is the InChIKey of (E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide?
The InChIKey is QXNQIPLHQBGZRV-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-20(23-27)11-9-16-8-10-19-18(14-16)22-21(25(19)24-12-4-5-13-24)28-15-17-6-2-1-3-7-17/h1-3,6-11,14,27H,4-5,12-13,15H2,(H,23,26)/b11-9+.
What are the key properties of (E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide?
(E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 118116502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).