1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine

C19H22ClN5 — CID 111130716

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5/c1-21-19(23-13-14-8-10-15(20)11-9-14)22-12-4-7-18-24-16-5-2-3-6-17(16)25-18/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeySNGHVPZTLSERMF-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.51
Rot. Bonds6

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine (PubChem CID 111130716) has the molecular formula C19H22ClN5 and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
PubChem CID111130716
Molecular FormulaC19H22ClN5
Molecular Weight355.87 g/mol
Exact Mass355.16
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5/c1-21-19(23-13-14-8-10-15(20)11-9-14)22-12-4-7-18-24-16-5-2-3-6-17(16)25-18/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeySNGHVPZTLSERMF-UHFFFAOYSA-N
XLogP3.51
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232216
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871990
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395626
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266411
2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111384145
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111882950
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943417
2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 66526945
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962939

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine (CID 111130716) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine is C/N=C(/NCCCc1nc2ccccc2[nH]1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
The InChIKey is SNGHVPZTLSERMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5/c1-21-19(23-13-14-8-10-15(20)11-9-14)22-12-4-7-18-24-16-5-2-3-6-17(16)25-18/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,24,25)(H2,21,22,23).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine?
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine has a molecular weight of 355.87 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111130716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).