5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

C27H39ClN4O2 — CID 90151552

IUPAC5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
SMILESCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)cc(N(CC)C2CCC(N(C)C)CC2)c1C
InChIInChI=1S/C27H39ClN4O2/c1-7-19-13-17(3)30-27(34)24(19)16-29-26(33)23-14-20(28)15-25(18(23)4)32(8-2)22-11-9-21(10-12-22)31(5)6/h13-15,21-22H,7-12,16H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyVREHTCUBCKXNMJ-UHFFFAOYSA-N
MW487.09 g/mol
LogP4.84
Rot. Bonds8

About 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 90151552) has the molecular formula C27H39ClN4O2 and a molecular weight of 487.09 g/mol. Its IUPAC name is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
PubChem CID90151552
Molecular FormulaC27H39ClN4O2
Molecular Weight487.09 g/mol
Exact Mass486.28
IUPAC Name5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
SMILESCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)cc(N(CC)C2CCC(N(C)C)CC2)c1C
InChIInChI=1S/C27H39ClN4O2/c1-7-19-13-17(3)30-27(34)24(19)16-29-26(33)23-14-20(28)15-25(18(23)4)32(8-2)22-11-9-21(10-12-22)31(5)6/h13-15,21-22H,7-12,16H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyVREHTCUBCKXNMJ-UHFFFAOYSA-N
XLogP4.84
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.09
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 66576312
tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid
CID 90150990
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90252874
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide
CID 70872436
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2,4-triazol-1-yl)-1H-pyridin-3-yl]methyl]benzamide
CID 90252803
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,2-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide
CID 90252875
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(5-fluoro-2-methoxy-6-methyl-4-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90252807
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 70874880
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[(2-methyl-3-morpholin-4-yl-5-oxo-1H-pyrazol-4-yl)methyl]benzamide
CID 90469065
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2,7-dimethyl-4-oxo-6H-pyrrolo[1,2-a]pyrimidin-3-yl)methyl]-2-methylbenzamide
CID 158394729
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide
CID 163565417
5-bromo-3-[[4-[(dimethylamino)methyl]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 163576834

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The IUPAC name of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (CID 90151552) is 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is CCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)cc(N(CC)C2CCC(N(C)C)CC2)c1C.
What is the InChIKey of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The InChIKey is VREHTCUBCKXNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN4O2/c1-7-19-13-17(3)30-27(34)24(19)16-29-26(33)23-14-20(28)15-25(18(23)4)32(8-2)22-11-9-21(10-12-22)31(5)6/h13-15,21-22H,7-12,16H2,1-6H3,(H,29,33)(H,30,34).
What are the key properties of 5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 487.09 g/mol, XLogP of 4.84, 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]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 90151552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).