2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine

C15H14ClN7 — CID 168602636

IUPAC2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H14ClN7/c16-10-6-5-8(20-15(19)23-14(17)18)7-9(10)13-21-11-3-1-2-4-12(11)22-13/h1-7H,(H,21,22)(H6,17,18,19,20,23)
InChIKeyKMIALRJTKXVCSH-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.10
Rot. Bonds2

About 2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine

2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168602636) has the molecular formula C15H14ClN7 and a molecular weight of 327.78 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine
PubChem CID168602636
Molecular FormulaC15H14ClN7
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H14ClN7/c16-10-6-5-8(20-15(19)23-14(17)18)7-9(10)13-21-11-3-1-2-4-12(11)22-13/h1-7H,(H,21,22)(H6,17,18,19,20,23)
InChIKeyKMIALRJTKXVCSH-UHFFFAOYSA-N
XLogP2.10
TPSA131.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine (CID 168602636) is 2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is KMIALRJTKXVCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN7/c16-10-6-5-8(20-15(19)23-14(17)18)7-9(10)13-21-11-3-1-2-4-12(11)22-13/h1-7H,(H,21,22)(H6,17,18,19,20,23).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine?
2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 327.78 g/mol, XLogP of 2.10, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168602636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).