(Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide

C23H21ClN6 — CID 170073930

IUPAC(Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide
SMILESCc1cccc(N/C(=C\C(N)=N\Cc2ccc(Cl)cc2)c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C23H21ClN6/c1-15-3-2-4-23(29-15)30-20(17-7-10-19-21(11-17)28-14-27-19)12-22(25)26-13-16-5-8-18(24)9-6-16/h2-12,14H,13H2,1H3,(H2,25,26)(H,27,28)(H,29,30)/b20-12-
InChIKeyQMMHKOPHNZHHPO-NDENLUEZSA-N
MW416.92 g/mol
LogP4.93
Rot. Bonds6

About (Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide

(Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide (PubChem CID 170073930) has the molecular formula C23H21ClN6 and a molecular weight of 416.92 g/mol. Its IUPAC name is (Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide
PubChem CID170073930
Molecular FormulaC23H21ClN6
Molecular Weight416.92 g/mol
Exact Mass416.15
IUPAC Name(Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide
SMILESCc1cccc(N/C(=C\C(N)=N\Cc2ccc(Cl)cc2)c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C23H21ClN6/c1-15-3-2-4-23(29-15)30-20(17-7-10-19-21(11-17)28-14-27-19)12-22(25)26-13-16-5-8-18(24)9-6-16/h2-12,14H,13H2,1H3,(H2,25,26)(H,27,28)(H,29,30)/b20-12-
InChIKeyQMMHKOPHNZHHPO-NDENLUEZSA-N
XLogP4.93
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.93
H-Bond Donors ≤ 53
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 (Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide?
The IUPAC name of (Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide (CID 170073930) is (Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide.
What is the SMILES notation for (Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide?
The canonical SMILES for (Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide is Cc1cccc(N/C(=C\C(N)=N\Cc2ccc(Cl)cc2)c2ccc3nc[nH]c3c2)n1.
What is the InChIKey of (Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide?
The InChIKey is QMMHKOPHNZHHPO-NDENLUEZSA-N. The full InChI is InChI=1S/C23H21ClN6/c1-15-3-2-4-23(29-15)30-20(17-7-10-19-21(11-17)28-14-27-19)12-22(25)26-13-16-5-8-18(24)9-6-16/h2-12,14H,13H2,1H3,(H2,25,26)(H,27,28)(H,29,30)/b20-12-.
What are the key properties of (Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide?
(Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide has a molecular weight of 416.92 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3H-benzimidazol-5-yl)-N'-[(4-chlorophenyl)methyl]-3-[(6-methyl-2-pyridinyl)amino]prop-2-enimidamide is sourced from PubChem (CID 170073930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).