1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

C20H24N4O3 — CID 51291145

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCCCn2cnc3ccccc32)cc1OC
InChIInChI=1S/C20H24N4O3/c1-26-18-9-8-15(12-19(18)27-2)13-22-20(25)21-10-5-11-24-14-23-16-6-3-4-7-17(16)24/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H2,21,22,25)
InChIKeyALQNIPHJRDSQKE-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.94
Rot. Bonds8

About 1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 51291145) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID51291145
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCCCn2cnc3ccccc32)cc1OC
InChIInChI=1S/C20H24N4O3/c1-26-18-9-8-15(12-19(18)27-2)13-22-20(25)21-10-5-11-24-14-23-16-6-3-4-7-17(16)24/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H2,21,22,25)
InChIKeyALQNIPHJRDSQKE-UHFFFAOYSA-N
XLogP2.94
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214742
1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 11501573
1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51291154
N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide
CID 40718918
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
CID 48915751
4-(acetamidomethyl)-N-[3-(benzimidazol-1-yl)propyl]benzamide
CID 17486518
1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 16994969
3-(benzimidazol-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 36842808
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 38223348
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
CID 38221992

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 51291145) is 1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCCCn2cnc3ccccc32)cc1OC.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is ALQNIPHJRDSQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-26-18-9-8-15(12-19(18)27-2)13-22-20(25)21-10-5-11-24-14-23-16-6-3-4-7-17(16)24/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 368.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 51291145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).