(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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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).