3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide

C32H41N3O4 — CID 71451347

IUPAC3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide
SMILESCCOc1cc(C(=O)N(Cc2cccc(-c3ccncc3)c2)C2CCC(NC)CC2)cc(OCC)c1OCC
InChIInChI=1S/C32H41N3O4/c1-5-37-29-20-26(21-30(38-6-2)31(29)39-7-3)32(36)35(28-13-11-27(33-4)12-14-28)22-23-9-8-10-25(19-23)24-15-17-34-18-16-24/h8-10,15-21,27-28,33H,5-7,11-14,22H2,1-4H3
InChIKeyHQIJQBPGWZIPTB-UHFFFAOYSA-N
MW531.70 g/mol
LogP6.12
Rot. Bonds12

About 3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide

3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide (PubChem CID 71451347) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide
PubChem CID71451347
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC Name3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide
SMILESCCOc1cc(C(=O)N(Cc2cccc(-c3ccncc3)c2)C2CCC(NC)CC2)cc(OCC)c1OCC
InChIInChI=1S/C32H41N3O4/c1-5-37-29-20-26(21-30(38-6-2)31(29)39-7-3)32(36)35(28-13-11-27(33-4)12-14-28)22-23-9-8-10-25(19-23)24-15-17-34-18-16-24/h8-10,15-21,27-28,33H,5-7,11-14,22H2,1-4H3
InChIKeyHQIJQBPGWZIPTB-UHFFFAOYSA-N
XLogP6.12
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide (CID 71451347) is 3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide is CCOc1cc(C(=O)N(Cc2cccc(-c3ccncc3)c2)C2CCC(NC)CC2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide?
The InChIKey is HQIJQBPGWZIPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-5-37-29-20-26(21-30(38-6-2)31(29)39-7-3)32(36)35(28-13-11-27(33-4)12-14-28)22-23-9-8-10-25(19-23)24-15-17-34-18-16-24/h8-10,15-21,27-28,33H,5-7,11-14,22H2,1-4H3.
What are the key properties of 3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide?
3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide has a molecular weight of 531.70 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]benzamide is sourced from PubChem (CID 71451347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).