2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea

C12H14Cl2N4O — CID 104838601

IUPAC2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea
SMILESCC(Cl)c1nc2c(Cl)cccc2n1CCNC(N)=O
InChIInChI=1S/C12H14Cl2N4O/c1-7(13)11-17-10-8(14)3-2-4-9(10)18(11)6-5-16-12(15)19/h2-4,7H,5-6H2,1H3,(H3,15,16,19)
InChIKeyHMFYZORHZRQDRG-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.66
Rot. Bonds4

About 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea

2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea (PubChem CID 104838601) has the molecular formula C12H14Cl2N4O and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea.

Molecular Properties

Compound Name2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea
PubChem CID104838601
Molecular FormulaC12H14Cl2N4O
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea
SMILESCC(Cl)c1nc2c(Cl)cccc2n1CCNC(N)=O
InChIInChI=1S/C12H14Cl2N4O/c1-7(13)11-17-10-8(14)3-2-4-9(10)18(11)6-5-16-12(15)19/h2-4,7H,5-6H2,1H3,(H3,15,16,19)
InChIKeyHMFYZORHZRQDRG-UHFFFAOYSA-N
XLogP2.66
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 83113788
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 104837433
4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494147
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 104838504
4-chloro-2-(1-chloroethyl)-1-(2-pyridin-3-ylethyl)benzimidazole
CID 104837724
4-chloro-2-(1-chloroethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 104837994
1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 104837988
2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea
CID 83115519
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea?
The IUPAC name of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea (CID 104838601) is 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea.
What is the SMILES notation for 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea?
The canonical SMILES for 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea is CC(Cl)c1nc2c(Cl)cccc2n1CCNC(N)=O.
What is the InChIKey of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea?
The InChIKey is HMFYZORHZRQDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O/c1-7(13)11-17-10-8(14)3-2-4-9(10)18(11)6-5-16-12(15)19/h2-4,7H,5-6H2,1H3,(H3,15,16,19).
What are the key properties of 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea?
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea has a molecular weight of 301.18 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea is sourced from PubChem (CID 104838601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).