1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea

C13H18N4O — CID 110775445

IUPAC1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H18N4O/c1-13(2,3)17-12(18)14-7-9-4-5-10-11(6-9)16-8-15-10/h4-6,8H,7H2,1-3H3,(H,15,16)(H2,14,17,18)
InChIKeyPVDIOFCESXWDHC-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.16
Rot. Bonds2

About 1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea

1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea (PubChem CID 110775445) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea
PubChem CID110775445
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H18N4O/c1-13(2,3)17-12(18)14-7-9-4-5-10-11(6-9)16-8-15-10/h4-6,8H,7H2,1-3H3,(H,15,16)(H2,14,17,18)
InChIKeyPVDIOFCESXWDHC-UHFFFAOYSA-N
XLogP2.16
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride
CID 115194686
2-acetamido-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide;formic acid
CID 154903850
4-amino-N-(3H-benzimidazol-5-ylmethyl)-3,3-dimethylbutanamide
CID 115157341
methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
CID 115142411
1-(3H-benzimidazol-5-ylmethyl)-3-cyclopentylurea
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2-amino-N-(3H-benzimidazol-5-ylmethyl)acetamide
CID 82491860
N-(3H-benzimidazol-5-ylmethyl)-2-chloroacetamide
CID 146094481
1-(1,3-benzoxazol-6-ylmethyl)-3-tert-butylurea
CID 110775404
N-(3H-benzimidazol-5-ylmethyl)-2-(4-bromophenyl)acetamide
CID 110785506
N-(3H-benzimidazol-5-ylmethyl)-3-(4-fluorophenyl)propanamide
CID 110785494
N-(3H-benzimidazol-5-ylmethyl)-2,3,4-trifluorobenzamide
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4-amino-N-(3H-benzimidazol-5-ylmethyl)-3-methylbutanamide
CID 115156392

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea?
The IUPAC name of 1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea (CID 110775445) is 1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea.
What is the SMILES notation for 1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea?
The canonical SMILES for 1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea is CC(C)(C)NC(=O)NCc1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea?
The InChIKey is PVDIOFCESXWDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-13(2,3)17-12(18)14-7-9-4-5-10-11(6-9)16-8-15-10/h4-6,8H,7H2,1-3H3,(H,15,16)(H2,14,17,18).
What are the key properties of 1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea?
1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea has a molecular weight of 246.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea is sourced from PubChem (CID 110775445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).