5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide

C33H44ClN4O4+ — CID 145148790

IUPAC5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2c(Oc3ccccc3)cc(C)c[n+]2O)c1C)C1CCC(N(C)CCOC)CC1
InChIInChI=1S/C33H43ClN4O4/c1-6-37(27-14-12-26(13-15-27)36(4)16-17-41-5)30-20-25(34)19-29(24(30)3)33(39)35-21-31-32(18-23(2)22-38(31)40)42-28-10-8-7-9-11-28/h7-11,18-20,22,26-27H,6,12-17,21H2,1-5H3,(H-,35,39,40)/p+1
InChIKeyFUZNAGQLLOPHCZ-UHFFFAOYSA-O
MW596.19 g/mol
LogP5.92
Rot. Bonds12

About 5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide

5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide (PubChem CID 145148790) has the molecular formula C33H44ClN4O4+ and a molecular weight of 596.19 g/mol. Its IUPAC name is 5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide
PubChem CID145148790
Molecular FormulaC33H44ClN4O4+
Molecular Weight596.19 g/mol
Exact Mass595.30
IUPAC Name5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2c(Oc3ccccc3)cc(C)c[n+]2O)c1C)C1CCC(N(C)CCOC)CC1
InChIInChI=1S/C33H43ClN4O4/c1-6-37(27-14-12-26(13-15-27)36(4)16-17-41-5)30-20-25(34)19-29(24(30)3)33(39)35-21-31-32(18-23(2)22-38(31)40)42-28-10-8-7-9-11-28/h7-11,18-20,22,26-27H,6,12-17,21H2,1-5H3,(H-,35,39,40)/p+1
InChIKeyFUZNAGQLLOPHCZ-UHFFFAOYSA-O
XLogP5.92
TPSA78.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.19
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide?
The IUPAC name of 5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide (CID 145148790) is 5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide is CCN(c1cc(Cl)cc(C(=O)NCc2c(Oc3ccccc3)cc(C)c[n+]2O)c1C)C1CCC(N(C)CCOC)CC1.
What is the InChIKey of 5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide?
The InChIKey is FUZNAGQLLOPHCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H43ClN4O4/c1-6-37(27-14-12-26(13-15-27)36(4)16-17-41-5)30-20-25(34)19-29(24(30)3)33(39)35-21-31-32(18-23(2)22-38(31)40)42-28-10-8-7-9-11-28/h7-11,18-20,22,26-27H,6,12-17,21H2,1-5H3,(H-,35,39,40)/p+1.
What are the key properties of 5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide?
5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide has a molecular weight of 596.19 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N-[(1-hydroxy-5-methyl-3-phenoxypyridin-1-ium-2-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 145148790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).