1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea

C20H28N4O3 — CID 72937240

IUPAC1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea
SMILESCn1c(=O)n(C)c2cc(NC(=O)N(CC3CCC3)CC3CCCO3)ccc21
InChIInChI=1S/C20H28N4O3/c1-22-17-9-8-15(11-18(17)23(2)20(22)26)21-19(25)24(12-14-5-3-6-14)13-16-7-4-10-27-16/h8-9,11,14,16H,3-7,10,12-13H2,1-2H3,(H,21,25)
InChIKeyJVZANKDETQJSKU-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.69
Rot. Bonds5

About 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea

1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 72937240) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea
PubChem CID72937240
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea
SMILESCn1c(=O)n(C)c2cc(NC(=O)N(CC3CCC3)CC3CCCO3)ccc21
InChIInChI=1S/C20H28N4O3/c1-22-17-9-8-15(11-18(17)23(2)20(22)26)21-19(25)24(12-14-5-3-6-14)13-16-7-4-10-27-16/h8-9,11,14,16H,3-7,10,12-13H2,1-2H3,(H,21,25)
InChIKeyJVZANKDETQJSKU-UHFFFAOYSA-N
XLogP2.69
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-bis[[(2R)-oxolan-2-yl]methyl]-3-[4-(pyridin-4-ylmethyl)phenyl]urea
CID 52520502
1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea
CID 72841785
1-[2-(dimethylamino)ethyl]-3-(1-methylindazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97434018
1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97437076
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-1,1-bis(oxolan-2-ylmethyl)urea
CID 47041591
3-[bis(oxolan-2-ylmethyl)carbamoylamino]-N-(3-fluorophenyl)benzamide
CID 47051038
methyl N-[3-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
CID 95314849
1-[2-(dimethylamino)ethyl]-3-(4-methyl-2-oxo-1H-quinolin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97451974
3-[3-(2-oxoimidazolidin-1-yl)phenyl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea
CID 52513315
1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 95258509
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea
CID 3305018

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea (CID 72937240) is 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea is Cn1c(=O)n(C)c2cc(NC(=O)N(CC3CCC3)CC3CCCO3)ccc21.
What is the InChIKey of 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea?
The InChIKey is JVZANKDETQJSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-22-17-9-8-15(11-18(17)23(2)20(22)26)21-19(25)24(12-14-5-3-6-14)13-16-7-4-10-27-16/h8-9,11,14,16H,3-7,10,12-13H2,1-2H3,(H,21,25).
What are the key properties of 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea?
1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 372.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 72937240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).