2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride

C17H19Cl2N5O — CID 44537071

IUPAC2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride
SMILESCOc1ccc2c(c1)nc(CN=C(N)N)n2Cc1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H18ClN5O.ClH/c1-24-13-6-7-15-14(8-13)22-16(9-21-17(19)20)23(15)10-11-2-4-12(18)5-3-11;/h2-8H,9-10H2,1H3,(H4,19,20,21);1H
InChIKeyNHZYDEKIPGFBKP-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.94
Rot. Bonds5

About 2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride

2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride (PubChem CID 44537071) has the molecular formula C17H19Cl2N5O and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride
PubChem CID44537071
Molecular FormulaC17H19Cl2N5O
Molecular Weight380.28 g/mol
Exact Mass379.10
IUPAC Name2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride
SMILESCOc1ccc2c(c1)nc(CN=C(N)N)n2Cc1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H18ClN5O.ClH/c1-24-13-6-7-15-14(8-13)22-16(9-21-17(19)20)23(15)10-11-2-4-12(18)5-3-11;/h2-8H,9-10H2,1H3,(H4,19,20,21);1H
InChIKeyNHZYDEKIPGFBKP-UHFFFAOYSA-N
XLogP2.94
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride?
The IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride (CID 44537071) is 2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride?
The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride is COc1ccc2c(c1)nc(CN=C(N)N)n2Cc1ccc(Cl)cc1.Cl.
What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride?
The InChIKey is NHZYDEKIPGFBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O.ClH/c1-24-13-6-7-15-14(8-13)22-16(9-21-17(19)20)23(15)10-11-2-4-12(18)5-3-11;/h2-8H,9-10H2,1H3,(H4,19,20,21);1H.
What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride?
2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride has a molecular weight of 380.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride is sourced from PubChem (CID 44537071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).