3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea

C19H20Cl2N4O — CID 30306692

IUPAC3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H20Cl2N4O/c1-25(12-13-8-9-14(20)15(21)11-13)19(26)22-10-4-7-18-23-16-5-2-3-6-17(16)24-18/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,22,26)(H,23,24)
InChIKeyYTZYWFFEAICEME-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.64
Rot. Bonds6

About 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea

3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea (PubChem CID 30306692) has the molecular formula C19H20Cl2N4O and a molecular weight of 391.30 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea
PubChem CID30306692
Molecular FormulaC19H20Cl2N4O
Molecular Weight391.30 g/mol
Exact Mass390.10
IUPAC Name3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H20Cl2N4O/c1-25(12-13-8-9-14(20)15(21)11-13)19(26)22-10-4-7-18-23-16-5-2-3-6-17(16)24-18/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,22,26)(H,23,24)
InChIKeyYTZYWFFEAICEME-UHFFFAOYSA-N
XLogP4.64
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(2,3-dichlorophenyl)methyl]-1-methylurea
CID 24612809
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(3,4-dichlorophenyl)methyl]urea
CID 59018321
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 99578317
1-[(3,4-dichlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 9266283
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
N-[3-(1H-benzimidazol-2-yl)propyl]-2,3,5-trichloro-6-hydroxybenzamide
CID 112821054
3-amino-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylbutanamide;dihydrochloride
CID 120502679
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 30358126
3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529031
N-[3-(1H-benzimidazol-2-yl)propyl]-4-methylbenzamide
CID 134032779
1-amino-N-[3-(1H-benzimidazol-2-yl)propyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119838245

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea (CID 30306692) is 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)NCCCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea?
The InChIKey is YTZYWFFEAICEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O/c1-25(12-13-8-9-14(20)15(21)11-13)19(26)22-10-4-7-18-23-16-5-2-3-6-17(16)24-18/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea?
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea has a molecular weight of 391.30 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 30306692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).