2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide

C50H61ClN8O2 — CID 68763196

IUPAC2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide
SMILESCCN(C(=O)c1ccc(-n2c(C)nc3ccccc32)cc1)[C@@H]1CCN(C2CCCCC2)C1.Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C(C)C)C2)c(Cl)c1
InChIInChI=1S/C27H34N4O.C23H27ClN4O/c1-3-30(24-17-18-29(19-24)22-9-5-4-6-10-22)27(32)21-13-15-23(16-14-21)31-20(2)28-25-11-7-8-12-26(25)31;1-15(2)27-12-11-18(14-27)26(4)23(29)19-10-9-17(13-20(19)24)28-16(3)25-21-7-5-6-8-22(21)28/h7-8,11-16,22,24H,3-6,9-10,17-19H2,1-2H3;5-10,13,15,18H,11-12,14H2,1-4H3/t24-;18-/m11/s1
InChIKeyHGMJYXBWCZEEPM-SNLHVCIVSA-N
MW841.55 g/mol
LogP9.75
Rot. Bonds9

About 2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide

2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide (PubChem CID 68763196) has the molecular formula C50H61ClN8O2 and a molecular weight of 841.55 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide
PubChem CID68763196
Molecular FormulaC50H61ClN8O2
Molecular Weight841.55 g/mol
Exact Mass840.46
IUPAC Name2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide
SMILESCCN(C(=O)c1ccc(-n2c(C)nc3ccccc32)cc1)[C@@H]1CCN(C2CCCCC2)C1.Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C(C)C)C2)c(Cl)c1
InChIInChI=1S/C27H34N4O.C23H27ClN4O/c1-3-30(24-17-18-29(19-24)22-9-5-4-6-10-22)27(32)21-13-15-23(16-14-21)31-20(2)28-25-11-7-8-12-26(25)31;1-15(2)27-12-11-18(14-27)26(4)23(29)19-10-9-17(13-20(19)24)28-16(3)25-21-7-5-6-8-22(21)28/h7-8,11-16,22,24H,3-6,9-10,17-19H2,1-2H3;5-10,13,15,18H,11-12,14H2,1-4H3/t24-;18-/m11/s1
InChIKeyHGMJYXBWCZEEPM-SNLHVCIVSA-N
XLogP9.75
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.55
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide?
The IUPAC name of 2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide (CID 68763196) is 2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide.
What is the SMILES notation for 2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide?
The canonical SMILES for 2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide is CCN(C(=O)c1ccc(-n2c(C)nc3ccccc32)cc1)[C@@H]1CCN(C2CCCCC2)C1.Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C(C)C)C2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide?
The InChIKey is HGMJYXBWCZEEPM-SNLHVCIVSA-N. The full InChI is InChI=1S/C27H34N4O.C23H27ClN4O/c1-3-30(24-17-18-29(19-24)22-9-5-4-6-10-22)27(32)21-13-15-23(16-14-21)31-20(2)28-25-11-7-8-12-26(25)31;1-15(2)27-12-11-18(14-27)26(4)23(29)19-10-9-17(13-20(19)24)28-16(3)25-21-7-5-6-8-22(21)28/h7-8,11-16,22,24H,3-6,9-10,17-19H2,1-2H3;5-10,13,15,18H,11-12,14H2,1-4H3/t24-;18-/m11/s1.
What are the key properties of 2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide?
2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide has a molecular weight of 841.55 g/mol, XLogP of 9.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide;N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide is sourced from PubChem (CID 68763196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).