1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea

C20H22N4O2 — CID 126772299

IUPAC1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea
SMILESO=C(NCc1cccc(Cn2cnc3ccccc32)c1)NC1CCOC1
InChIInChI=1S/C20H22N4O2/c25-20(23-17-8-9-26-13-17)21-11-15-4-3-5-16(10-15)12-24-14-22-18-6-1-2-7-19(18)24/h1-7,10,14,17H,8-9,11-13H2,(H2,21,23,25)
InChIKeyBANPDSIMJBYIDH-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.67
Rot. Bonds5

About 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea

1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea (PubChem CID 126772299) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea
PubChem CID126772299
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea
SMILESO=C(NCc1cccc(Cn2cnc3ccccc32)c1)NC1CCOC1
InChIInChI=1S/C20H22N4O2/c25-20(23-17-8-9-26-13-17)21-11-15-4-3-5-16(10-15)12-24-14-22-18-6-1-2-7-19(18)24/h1-7,10,14,17H,8-9,11-13H2,(H2,21,23,25)
InChIKeyBANPDSIMJBYIDH-UHFFFAOYSA-N
XLogP2.67
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-3-carboxamide
CID 129369123
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 110911543
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014574
(3R)-N-[3-(benzimidazol-1-ylmethyl)phenyl]oxolane-3-carboxamide
CID 95617946
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122004444
(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-6-oxopiperidine-3-carboxamide
CID 95044599
4-amino-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119862887
N-[2-[[3-(benzimidazol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 155516452
2-amino-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120799330
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea
CID 166218064
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-methoxypiperidine-4-carboxamide;dihydrochloride
CID 119862872
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-5-(carbamoylamino)pentanamide
CID 60602251

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea?
The IUPAC name of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea (CID 126772299) is 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea is O=C(NCc1cccc(Cn2cnc3ccccc32)c1)NC1CCOC1.
What is the InChIKey of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea?
The InChIKey is BANPDSIMJBYIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-20(23-17-8-9-26-13-17)21-11-15-4-3-5-16(10-15)12-24-14-22-18-6-1-2-7-19(18)24/h1-7,10,14,17H,8-9,11-13H2,(H2,21,23,25).
What are the key properties of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea?
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea has a molecular weight of 350.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea is sourced from PubChem (CID 126772299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).