1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide

C17H24N4O — CID 9016916

IUPAC1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide
SMILESCC[C@@H](C)/C(C)=N\NC(=O)c1ccc2c(c1)nc(C)n2CC
InChIInChI=1S/C17H24N4O/c1-6-11(3)12(4)19-20-17(22)14-8-9-16-15(10-14)18-13(5)21(16)7-2/h8-11H,6-7H2,1-5H3,(H,20,22)/b19-12-/t11-/m1/s1
InChIKeyBKZWCZMKYYAENS-AUXXSDOJSA-N
MW300.41 g/mol
LogP3.52
Rot. Bonds5

About 1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide

1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide (PubChem CID 9016916) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide
PubChem CID9016916
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide
SMILESCC[C@@H](C)/C(C)=N\NC(=O)c1ccc2c(c1)nc(C)n2CC
InChIInChI=1S/C17H24N4O/c1-6-11(3)12(4)19-20-17(22)14-8-9-16-15(10-14)18-13(5)21(16)7-2/h8-11H,6-7H2,1-5H3,(H,20,22)/b19-12-/t11-/m1/s1
InChIKeyBKZWCZMKYYAENS-AUXXSDOJSA-N
XLogP3.52
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide (CID 9016916) is 1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide is CC[C@@H](C)/C(C)=N\NC(=O)c1ccc2c(c1)nc(C)n2CC.
What is the InChIKey of 1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide?
The InChIKey is BKZWCZMKYYAENS-AUXXSDOJSA-N. The full InChI is InChI=1S/C17H24N4O/c1-6-11(3)12(4)19-20-17(22)14-8-9-16-15(10-14)18-13(5)21(16)7-2/h8-11H,6-7H2,1-5H3,(H,20,22)/b19-12-/t11-/m1/s1.
What are the key properties of 1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide?
1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide has a molecular weight of 300.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 9016916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).