5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide

C25H31Cl2N5O — CID 71528588

IUPAC5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide
SMILESCc1ccc(N2CCC(n3c(NC(C)C)nc4c(C(=O)N(C)C)c(Cl)c(Cl)cc43)CC2)cc1
InChIInChI=1S/C25H31Cl2N5O/c1-15(2)28-25-29-23-20(14-19(26)22(27)21(23)24(33)30(4)5)32(25)18-10-12-31(13-11-18)17-8-6-16(3)7-9-17/h6-9,14-15,18H,10-13H2,1-5H3,(H,28,29)
InChIKeyDRVCWROMDWJSRC-UHFFFAOYSA-N
MW488.46 g/mol
LogP6.02
Rot. Bonds5

About 5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide

5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide (PubChem CID 71528588) has the molecular formula C25H31Cl2N5O and a molecular weight of 488.46 g/mol. Its IUPAC name is 5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide.

Molecular Properties

Compound Name5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide
PubChem CID71528588
Molecular FormulaC25H31Cl2N5O
Molecular Weight488.46 g/mol
Exact Mass487.19
IUPAC Name5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide
SMILESCc1ccc(N2CCC(n3c(NC(C)C)nc4c(C(=O)N(C)C)c(Cl)c(Cl)cc43)CC2)cc1
InChIInChI=1S/C25H31Cl2N5O/c1-15(2)28-25-29-23-20(14-19(26)22(27)21(23)24(33)30(4)5)32(25)18-10-12-31(13-11-18)17-8-6-16(3)7-9-17/h6-9,14-15,18H,10-13H2,1-5H3,(H,28,29)
InChIKeyDRVCWROMDWJSRC-UHFFFAOYSA-N
XLogP6.02
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide?
The IUPAC name of 5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide (CID 71528588) is 5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide.
What is the SMILES notation for 5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide?
The canonical SMILES for 5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide is Cc1ccc(N2CCC(n3c(NC(C)C)nc4c(C(=O)N(C)C)c(Cl)c(Cl)cc43)CC2)cc1.
What is the InChIKey of 5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide?
The InChIKey is DRVCWROMDWJSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5O/c1-15(2)28-25-29-23-20(14-19(26)22(27)21(23)24(33)30(4)5)32(25)18-10-12-31(13-11-18)17-8-6-16(3)7-9-17/h6-9,14-15,18H,10-13H2,1-5H3,(H,28,29).
What are the key properties of 5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide?
5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide has a molecular weight of 488.46 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N,N-dimethyl-1-[1-(4-methylphenyl)piperidin-4-yl]-2-(propan-2-ylamino)benzimidazole-4-carboxamide is sourced from PubChem (CID 71528588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).