1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide

C25H31Cl2N5O — CID 71528447

IUPAC1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide
SMILESCC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H31Cl2N5O/c1-16(2)28-25-29-23-20(14-19(26)22(27)21(23)24(33)30(3)4)32(25)18-10-12-31(13-11-18)15-17-8-6-5-7-9-17/h5-9,14,16,18H,10-13,15H2,1-4H3,(H,28,29)
InChIKeyVDECKCDOMOEZAO-UHFFFAOYSA-N
MW488.46 g/mol
LogP5.70
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide

1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide (PubChem CID 71528447) has the molecular formula C25H31Cl2N5O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide
PubChem CID71528447
Molecular FormulaC25H31Cl2N5O
Molecular Weight488.46 g/mol
Exact Mass487.19
IUPAC Name1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide
SMILESCC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H31Cl2N5O/c1-16(2)28-25-29-23-20(14-19(26)22(27)21(23)24(33)30(3)4)32(25)18-10-12-31(13-11-18)15-17-8-6-5-7-9-17/h5-9,14,16,18H,10-13,15H2,1-4H3,(H,28,29)
InChIKeyVDECKCDOMOEZAO-UHFFFAOYSA-N
XLogP5.70
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide (CID 71528447) is 1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide is CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide?
The InChIKey is VDECKCDOMOEZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5O/c1-16(2)28-25-29-23-20(14-19(26)22(27)21(23)24(33)30(3)4)32(25)18-10-12-31(13-11-18)15-17-8-6-5-7-9-17/h5-9,14,16,18H,10-13,15H2,1-4H3,(H,28,29).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide?
1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide has a molecular weight of 488.46 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)benzimidazole-4-carboxamide is sourced from PubChem (CID 71528447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).