1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride

C20H24Cl2N6O — CID 67266315

IUPAC1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride
SMILESCc1ccc(NC(=O)N[C@@H]2CCN(C)[C@@H](c3nc4ccc(Cl)cc4[nH]3)C2)cn1.Cl
InChIInChI=1S/C20H23ClN6O.ClH/c1-12-3-5-15(11-22-12)24-20(28)23-14-7-8-27(2)18(10-14)19-25-16-6-4-13(21)9-17(16)26-19;/h3-6,9,11,14,18H,7-8,10H2,1-2H3,(H,25,26)(H2,23,24,28);1H/t14-,18-;/m1./s1
InChIKeyXVMZFBKSZNJTTI-KEZWHQCISA-N
MW435.36 g/mol
LogP4.30
Rot. Bonds3

About 1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride

1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride (PubChem CID 67266315) has the molecular formula C20H24Cl2N6O and a molecular weight of 435.36 g/mol. Its IUPAC name is 1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride
PubChem CID67266315
Molecular FormulaC20H24Cl2N6O
Molecular Weight435.36 g/mol
Exact Mass434.14
IUPAC Name1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride
SMILESCc1ccc(NC(=O)N[C@@H]2CCN(C)[C@@H](c3nc4ccc(Cl)cc4[nH]3)C2)cn1.Cl
InChIInChI=1S/C20H23ClN6O.ClH/c1-12-3-5-15(11-22-12)24-20(28)23-14-7-8-27(2)18(10-14)19-25-16-6-4-13(21)9-17(16)26-19;/h3-6,9,11,14,18H,7-8,10H2,1-2H3,(H,25,26)(H2,23,24,28);1H/t14-,18-;/m1./s1
InChIKeyXVMZFBKSZNJTTI-KEZWHQCISA-N
XLogP4.30
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride?
The IUPAC name of 1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride (CID 67266315) is 1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride.
What is the SMILES notation for 1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride?
The canonical SMILES for 1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride is Cc1ccc(NC(=O)N[C@@H]2CCN(C)[C@@H](c3nc4ccc(Cl)cc4[nH]3)C2)cn1.Cl.
What is the InChIKey of 1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride?
The InChIKey is XVMZFBKSZNJTTI-KEZWHQCISA-N. The full InChI is InChI=1S/C20H23ClN6O.ClH/c1-12-3-5-15(11-22-12)24-20(28)23-14-7-8-27(2)18(10-14)19-25-16-6-4-13(21)9-17(16)26-19;/h3-6,9,11,14,18H,7-8,10H2,1-2H3,(H,25,26)(H2,23,24,28);1H/t14-,18-;/m1./s1.
What are the key properties of 1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride?
1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride has a molecular weight of 435.36 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-(6-chloro-1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea;hydrochloride is sourced from PubChem (CID 67266315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).