3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea

C25H26N4O2 — CID 48962776

IUPAC3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)cc1
InChIInChI=1S/C25H26N4O2/c1-28(16-20-11-13-22(31-2)14-12-20)25(30)26-15-19-7-9-21(10-8-19)17-29-18-27-23-5-3-4-6-24(23)29/h3-14,18H,15-17H2,1-2H3,(H,26,30)
InChIKeySZCJKZNLBNKKDR-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.43
Rot. Bonds7

About 3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea

3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 48962776) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
PubChem CID48962776
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)cc1
InChIInChI=1S/C25H26N4O2/c1-28(16-20-11-13-22(31-2)14-12-20)25(30)26-15-19-7-9-21(10-8-19)17-29-18-27-23-5-3-4-6-24(23)29/h3-14,18H,15-17H2,1-2H3,(H,26,30)
InChIKeySZCJKZNLBNKKDR-UHFFFAOYSA-N
XLogP4.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea
CID 48962748
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447048
N,N-diethyl-4-[[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
CID 55795743
3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 51274415
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111879057
3-[(4-imidazol-1-ylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86850598
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
CID 48915751
2-(benzimidazol-1-yl)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]acetamide
CID 9121197
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-hydroxycyclobutane-1-carboxamide
CID 99777967
tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate
CID 146146014
3-ethyl-1-[[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]methyl]-1-methylurea
CID 42819635
3-amino-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]pyrazine-2-carboxamide
CID 49086261

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea (CID 48962776) is 3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea is COc1ccc(CN(C)C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)cc1.
What is the InChIKey of 3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is SZCJKZNLBNKKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-28(16-20-11-13-22(31-2)14-12-20)25(30)26-15-19-7-9-21(10-8-19)17-29-18-27-23-5-3-4-6-24(23)29/h3-14,18H,15-17H2,1-2H3,(H,26,30).
What are the key properties of 3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 414.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 48962776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).