1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea

C26H28N4O2 — CID 166218064

IUPAC1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea
SMILESCC(CC(O)c1ccccc1)NC(=O)NCc1cccc(Cn2cnc3ccccc32)c1
InChIInChI=1S/C26H28N4O2/c1-19(14-25(31)22-10-3-2-4-11-22)29-26(32)27-16-20-8-7-9-21(15-20)17-30-18-28-23-12-5-6-13-24(23)30/h2-13,15,18-19,25,31H,14,16-17H2,1H3,(H2,27,29,32)
InChIKeyZQIVTNRFHLZHLJ-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.40
Rot. Bonds8

About 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea

1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea (PubChem CID 166218064) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea
PubChem CID166218064
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea
SMILESCC(CC(O)c1ccccc1)NC(=O)NCc1cccc(Cn2cnc3ccccc32)c1
InChIInChI=1S/C26H28N4O2/c1-19(14-25(31)22-10-3-2-4-11-22)29-26(32)27-16-20-8-7-9-21(15-20)17-30-18-28-23-12-5-6-13-24(23)30/h2-13,15,18-19,25,31H,14,16-17H2,1H3,(H2,27,29,32)
InChIKeyZQIVTNRFHLZHLJ-UHFFFAOYSA-N
XLogP4.40
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 110911543
N-[2-[[3-(benzimidazol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 155516452
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-methoxypiperidine-4-carboxamide;dihydrochloride
CID 119862872
4-amino-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119862887
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(oxolan-3-yl)urea
CID 126772299
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014574
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122004444
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-5-(carbamoylamino)pentanamide
CID 60602251
(3R)-N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-3-carboxamide
CID 129369123
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]urea
CID 97224446
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
CID 48915751
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4S)-4-hydroxy-4-phenylbutan-2-yl]urea
CID 97224444

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea?
The IUPAC name of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea (CID 166218064) is 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea?
The canonical SMILES for 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea is CC(CC(O)c1ccccc1)NC(=O)NCc1cccc(Cn2cnc3ccccc32)c1.
What is the InChIKey of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea?
The InChIKey is ZQIVTNRFHLZHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19(14-25(31)22-10-3-2-4-11-22)29-26(32)27-16-20-8-7-9-21(15-20)17-30-18-28-23-12-5-6-13-24(23)30/h2-13,15,18-19,25,31H,14,16-17H2,1H3,(H2,27,29,32).
What are the key properties of 1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea?
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-4-phenylbutan-2-yl)urea has a molecular weight of 428.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 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-(4-hydroxy-4-phenylbutan-2-yl)urea is sourced from PubChem (CID 166218064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).