5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide

C28H36ClN5O — CID 86288461

IUPAC5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2[nH]cnc2-c2ccccc2)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C28H36ClN5O/c1-5-34(23-13-11-22(12-14-23)33(3)4)26-16-21(29)15-24(19(26)2)28(35)30-17-25-27(32-18-31-25)20-9-7-6-8-10-20/h6-10,15-16,18,22-23H,5,11-14,17H2,1-4H3,(H,30,35)(H,31,32)
InChIKeyCIPCCCQPCDMSLK-UHFFFAOYSA-N
MW494.08 g/mol
LogP5.67
Rot. Bonds8

About 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide

5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide (PubChem CID 86288461) has the molecular formula C28H36ClN5O and a molecular weight of 494.08 g/mol. Its IUPAC name is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide
PubChem CID86288461
Molecular FormulaC28H36ClN5O
Molecular Weight494.08 g/mol
Exact Mass493.26
IUPAC Name5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2[nH]cnc2-c2ccccc2)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C28H36ClN5O/c1-5-34(23-13-11-22(12-14-23)33(3)4)26-16-21(29)15-24(19(26)2)28(35)30-17-25-27(32-18-31-25)20-9-7-6-8-10-20/h6-10,15-16,18,22-23H,5,11-14,17H2,1-4H3,(H,30,35)(H,31,32)
InChIKeyCIPCCCQPCDMSLK-UHFFFAOYSA-N
XLogP5.67
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide?
The IUPAC name of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide (CID 86288461) is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide.
What is the SMILES notation for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide?
The canonical SMILES for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide is CCN(c1cc(Cl)cc(C(=O)NCc2[nH]cnc2-c2ccccc2)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide?
The InChIKey is CIPCCCQPCDMSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O/c1-5-34(23-13-11-22(12-14-23)33(3)4)26-16-21(29)15-24(19(26)2)28(35)30-17-25-27(32-18-31-25)20-9-7-6-8-10-20/h6-10,15-16,18,22-23H,5,11-14,17H2,1-4H3,(H,30,35)(H,31,32).
What are the key properties of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide?
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide has a molecular weight of 494.08 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(4-phenyl-1H-imidazol-5-yl)methyl]benzamide is sourced from PubChem (CID 86288461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).