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

C27H35Cl2N5O2 — CID 71528731

IUPAC5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide
SMILESCC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C27H35Cl2N5O2/c1-16(2)30-27-31-25-22(15-21(28)24(29)23(25)26(35)32(5)6)34(27)19-11-13-33(14-12-19)18-7-9-20(10-8-18)36-17(3)4/h7-10,15-17,19H,11-14H2,1-6H3,(H,30,31)
InChIKeyNALJATVDFZCVNT-UHFFFAOYSA-N
MW532.52 g/mol
LogP6.49
Rot. Bonds7

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

5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide (PubChem CID 71528731) has the molecular formula C27H35Cl2N5O2 and a molecular weight of 532.52 g/mol. Its IUPAC name is 5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide
PubChem CID71528731
Molecular FormulaC27H35Cl2N5O2
Molecular Weight532.52 g/mol
Exact Mass531.22
IUPAC Name5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide
SMILESCC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C27H35Cl2N5O2/c1-16(2)30-27-31-25-22(15-21(28)24(29)23(25)26(35)32(5)6)34(27)19-11-13-33(14-12-19)18-7-9-20(10-8-18)36-17(3)4/h7-10,15-17,19H,11-14H2,1-6H3,(H,30,31)
InChIKeyNALJATVDFZCVNT-UHFFFAOYSA-N
XLogP6.49
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide?
The IUPAC name of 5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide (CID 71528731) is 5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide.
What is the SMILES notation for 5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide?
The canonical SMILES for 5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide is CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(c2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide?
The InChIKey is NALJATVDFZCVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N5O2/c1-16(2)30-27-31-25-22(15-21(28)24(29)23(25)26(35)32(5)6)34(27)19-11-13-33(14-12-19)18-7-9-20(10-8-18)36-17(3)4/h7-10,15-17,19H,11-14H2,1-6H3,(H,30,31).
What are the key properties of 5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide?
5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide has a molecular weight of 532.52 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N,N-dimethyl-2-(propan-2-ylamino)-1-[1-(4-propan-2-yloxyphenyl)piperidin-4-yl]benzimidazole-4-carboxamide is sourced from PubChem (CID 71528731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).