1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea

C20H22ClN5O — CID 25167313

IUPAC1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea
SMILESCN1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C20H22ClN5O/c1-26-11-10-15(23-20(27)22-14-8-6-13(21)7-9-14)12-18(26)19-24-16-4-2-3-5-17(16)25-19/h2-9,15,18H,10-12H2,1H3,(H,24,25)(H2,22,23,27)/t15-,18-/m1/s1
InChIKeyXAJBFYACHVQOEW-CRAIPNDOSA-N
MW383.88 g/mol
LogP4.17
Rot. Bonds3

About 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea

1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea (PubChem CID 25167313) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea
PubChem CID25167313
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea
SMILESCN1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C20H22ClN5O/c1-26-11-10-15(23-20(27)22-14-8-6-13(21)7-9-14)12-18(26)19-24-16-4-2-3-5-17(16)25-19/h2-9,15,18H,10-12H2,1H3,(H,24,25)(H2,22,23,27)/t15-,18-/m1/s1
InChIKeyXAJBFYACHVQOEW-CRAIPNDOSA-N
XLogP4.17
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea (CID 25167313) is 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea is CN1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)C[C@@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea?
The InChIKey is XAJBFYACHVQOEW-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-26-11-10-15(23-20(27)22-14-8-6-13(21)7-9-14)12-18(26)19-24-16-4-2-3-5-17(16)25-19/h2-9,15,18H,10-12H2,1H3,(H,24,25)(H2,22,23,27)/t15-,18-/m1/s1.
What are the key properties of 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea?
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea has a molecular weight of 383.88 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 25167313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).