[2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid

C14H18N4O3 — CID 22754365

IUPAC[2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid
SMILESCCCCN(C)C(=O)C1(NC(=O)O)N=c2ccccc2=N1
InChIInChI=1S/C14H18N4O3/c1-3-4-9-18(2)12(19)14(17-13(20)21)15-10-7-5-6-8-11(10)16-14/h5-8,17H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyRXPKOOMBXDOGLC-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.12
Rot. Bonds5

About [2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid

[2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid (PubChem CID 22754365) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is [2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid
PubChem CID22754365
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name[2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid
SMILESCCCCN(C)C(=O)C1(NC(=O)O)N=c2ccccc2=N1
InChIInChI=1S/C14H18N4O3/c1-3-4-9-18(2)12(19)14(17-13(20)21)15-10-7-5-6-8-11(10)16-14/h5-8,17H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyRXPKOOMBXDOGLC-UHFFFAOYSA-N
XLogP0.12
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl N-butyl-N-methylcarbamate
CID 564973
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CID 109020272
1-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
N-benzyl-N'-butyl-N'-methylpropanediamide
CID 108945252
1-butyl-3-(2-hydroxyphenyl)-1-methylurea
CID 108871514
1-N'-butyl-1-N'-methyl-1-N-(2-phenoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108979955
N-butyl-N-methyl-5-phenyl-1,2-oxazole-4-carboxamide
CID 110649323
2-(N-acetyl-2-methylanilino)-N-butyl-N-methylacetamide
CID 113167338
N-methyl-N-octadecyl-3,3-diphenyl-3-phosphanylpropanamide
CID 67934360
N-butyl-N-methyl-1-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
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N-[methyl(pentyl)carbamoyl]benzamide
CID 3378648

Frequently Asked Questions

What is the IUPAC name of [2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid?
The IUPAC name of [2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid (CID 22754365) is [2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid is CCCCN(C)C(=O)C1(NC(=O)O)N=c2ccccc2=N1.
What is the InChIKey of [2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid?
The InChIKey is RXPKOOMBXDOGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-4-9-18(2)12(19)14(17-13(20)21)15-10-7-5-6-8-11(10)16-14/h5-8,17H,3-4,9H2,1-2H3,(H,20,21).
What are the key properties of [2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid?
[2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid has a molecular weight of 290.32 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl(methyl)carbamoyl]benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 22754365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).