1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde

C19H18N4O2 — CID 155709095

IUPAC1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde
SMILESCC(C)c1ccc2nc(Nc3nc4cc(C=O)ccc4n3C)oc2c1
InChIInChI=1S/C19H18N4O2/c1-11(2)13-5-6-14-17(9-13)25-19(21-14)22-18-20-15-8-12(10-24)4-7-16(15)23(18)3/h4-11H,1-3H3,(H,20,21,22)
InChIKeyYNJWWHOEEOZDRB-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.39
Rot. Bonds4

About 1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde

1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde (PubChem CID 155709095) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde
PubChem CID155709095
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde
SMILESCC(C)c1ccc2nc(Nc3nc4cc(C=O)ccc4n3C)oc2c1
InChIInChI=1S/C19H18N4O2/c1-11(2)13-5-6-14-17(9-13)25-19(21-14)22-18-20-15-8-12(10-24)4-7-16(15)23(18)3/h4-11H,1-3H3,(H,20,21,22)
InChIKeyYNJWWHOEEOZDRB-UHFFFAOYSA-N
XLogP4.39
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

US10022387, Example 12
CID 122447522
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 2954481
1-(2-ethoxyphenyl)-N-(2-furylmethyl)-1H-benzimidazole-5-carboxamide
CID 3244934
N-(2-furylmethyl)-1-(2-methoxyphenyl)-1H-benzimidazole-5-carboxamide
CID 3245536
Benzooxazol-2-yl-{4-[(5H-imidazol-1-yl)-phenyl-methyl]-phenyl}-amine
CID 16039690
N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(4-methoxybenzyl)-N-methyl-1,3-benzoxazole-6-carboxamide
CID 24819192
3-(6-methyl-1,3-benzoxazol-2-yl)-1H-benzimidazol-2-one
CID 44325161
4-Phenyl-3-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]butan-2-one
CID 44383784
2-(4-ethoxybenzyl)-N,N-diethyl-1-(furan-2-ylmethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561004
Methyl 3-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
CID 52951563
1-benzyl-N-(furan-2-ylmethyl)-5-propan-2-ylbenzimidazol-2-amine
CID 168290409
3H-benzimidazol-5-yl-[(2R,7S)-14-oxa-6,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15),12-tetraen-6-yl]methanone
CID 67223417

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde?
The IUPAC name of 1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde (CID 155709095) is 1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde.
What is the SMILES notation for 1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde?
The canonical SMILES for 1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde is CC(C)c1ccc2nc(Nc3nc4cc(C=O)ccc4n3C)oc2c1.
What is the InChIKey of 1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde?
The InChIKey is YNJWWHOEEOZDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-11(2)13-5-6-14-17(9-13)25-19(21-14)22-18-20-15-8-12(10-24)4-7-16(15)23(18)3/h4-11H,1-3H3,(H,20,21,22).
What are the key properties of 1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde?
1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde has a molecular weight of 334.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 155709095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).