(E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide

C20H24N4O2 — CID 89061406

IUPAC(E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide
SMILESC[C@@H]1C=CC(CNCc2nc3cc(/C=C/C(=O)NO)ccc3n2C)=CC1
InChIInChI=1S/C20H24N4O2/c1-14-3-5-16(6-4-14)12-21-13-19-22-17-11-15(8-10-20(25)23-26)7-9-18(17)24(19)2/h3,5-11,14,21,26H,4,12-13H2,1-2H3,(H,23,25)/b10-8+/t14-/m1/s1
InChIKeyBSAFNAVABSNOGE-QSYFUGGGSA-N
MW352.44 g/mol
LogP2.70
Rot. Bonds6

About (E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide (PubChem CID 89061406) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide
PubChem CID89061406
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide
SMILESC[C@@H]1C=CC(CNCc2nc3cc(/C=C/C(=O)NO)ccc3n2C)=CC1
InChIInChI=1S/C20H24N4O2/c1-14-3-5-16(6-4-14)12-21-13-19-22-17-11-15(8-10-20(25)23-26)7-9-18(17)24(19)2/h3,5-11,14,21,26H,4,12-13H2,1-2H3,(H,23,25)/b10-8+/t14-/m1/s1
InChIKeyBSAFNAVABSNOGE-QSYFUGGGSA-N
XLogP2.70
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide
CID 72772160
3-(1,2-dimethylbenzimidazol-5-yl)-N-hydroxyprop-2-enamide
CID 72969789
(E)-N-hydroxy-3-[1-methyl-2-(3-phenylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11186705
3-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 73231663
N-hydroxy-3-[2-(2-methylpropyl)-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enamide
CID 73231737
(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429930
(E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 59529003
(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-[(Z)-3-methylsulfanylprop-2-enyl]benzimidazol-5-yl]prop-2-enamide
CID 143019451
methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
CID 68616993
(E)-3-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1-ethylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 140629267
(E)-3-[2-(2,2-difluoropropyl)-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 88934376
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride
CID 44564678

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide (CID 89061406) is (E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide is C[C@@H]1C=CC(CNCc2nc3cc(/C=C/C(=O)NO)ccc3n2C)=CC1.
What is the InChIKey of (E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide?
The InChIKey is BSAFNAVABSNOGE-QSYFUGGGSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-14-3-5-16(6-4-14)12-21-13-19-22-17-11-15(8-10-20(25)23-26)7-9-18(17)24(19)2/h3,5-11,14,21,26H,4,12-13H2,1-2H3,(H,23,25)/b10-8+/t14-/m1/s1.
What are the key properties of (E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide has a molecular weight of 352.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 89061406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).