N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide

C21H23N3O4 — CID 72757507

IUPACN-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)nc(COCc1ccccc1)n2CCCO)NO
InChIInChI=1S/C21H23N3O4/c25-12-4-11-24-19-9-7-16(8-10-21(26)23-27)13-18(19)22-20(24)15-28-14-17-5-2-1-3-6-17/h1-3,5-10,13,25,27H,4,11-12,14-15H2,(H,23,26)
InChIKeyOGQQJAWBKVRPGO-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.65
Rot. Bonds9

About N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide

N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide (PubChem CID 72757507) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide
PubChem CID72757507
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)nc(COCc1ccccc1)n2CCCO)NO
InChIInChI=1S/C21H23N3O4/c25-12-4-11-24-19-9-7-16(8-10-21(26)23-27)13-18(19)22-20(24)15-28-14-17-5-2-1-3-6-17/h1-3,5-10,13,25,27H,4,11-12,14-15H2,(H,23,26)
InChIKeyOGQQJAWBKVRPGO-UHFFFAOYSA-N
XLogP2.65
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.65
H-Bond Donors ≤ 53
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-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide
CID 143019451
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11452842
(E)-N-hydroxy-3-[1-methyl-2-(3-phenylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11186705
N-hydroxy-3-[1-(3-imidazol-1-ylpropyl)-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enamide
CID 72762799
(E)-N-hydroxy-3-[1-(3-imidazol-1-ylpropyl)-2-(2-phenylethyl)benzimidazol-5-yl]prop-2-enamide
CID 11235378
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
(E)-N-hydroxy-3-[1-(2-methylpropyl)-2-(4-phenylbutyl)benzimidazol-5-yl]prop-2-enamide
CID 58816194
(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-(2-pyridin-3-ylethyl)benzimidazol-5-yl]prop-2-enamide
CID 11750273
N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide
CID 72772160
(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 89061370
(E)-N-hydroxy-3-(2-phenylmethoxy-1-pyrrolidin-1-ylbenzimidazol-5-yl)prop-2-enamide
CID 118116502

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide (CID 72757507) is N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)nc(COCc1ccccc1)n2CCCO)NO.
What is the InChIKey of N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide?
The InChIKey is OGQQJAWBKVRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-12-4-11-24-19-9-7-16(8-10-21(26)23-27)13-18(19)22-20(24)15-28-14-17-5-2-1-3-6-17/h1-3,5-10,13,25,27H,4,11-12,14-15H2,(H,23,26).
What are the key properties of N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide?
N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide has a molecular weight of 381.43 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 72757507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).