3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide

C32H37N5O2 — CID 146899896

IUPAC3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(CN(C)C)cc2)cc(N(C)c2ccc(N)cc2)c1C
InChIInChI=1S/C32H37N5O2/c1-20-15-21(2)35-32(39)29(20)18-34-31(38)28-16-25(24-9-7-23(8-10-24)19-36(4)5)17-30(22(28)3)37(6)27-13-11-26(33)12-14-27/h7-17,29H,18-19,33H2,1-6H3,(H,34,38)
InChIKeyOVROARWNWVMOMX-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.37
Rot. Bonds8

About 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide

3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 146899896) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide
PubChem CID146899896
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC Name3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(CN(C)C)cc2)cc(N(C)c2ccc(N)cc2)c1C
InChIInChI=1S/C32H37N5O2/c1-20-15-21(2)35-32(39)29(20)18-34-31(38)28-16-25(24-9-7-23(8-10-24)19-36(4)5)17-30(22(28)3)37(6)27-13-11-26(33)12-14-27/h7-17,29H,18-19,33H2,1-6H3,(H,34,38)
InChIKeyOVROARWNWVMOMX-UHFFFAOYSA-N
XLogP5.37
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide?
The IUPAC name of 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide (CID 146899896) is 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(CN(C)C)cc2)cc(N(C)c2ccc(N)cc2)c1C.
What is the InChIKey of 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide?
The InChIKey is OVROARWNWVMOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-20-15-21(2)35-32(39)29(20)18-34-31(38)28-16-25(24-9-7-23(8-10-24)19-36(4)5)17-30(22(28)3)37(6)27-13-11-26(33)12-14-27/h7-17,29H,18-19,33H2,1-6H3,(H,34,38).
What are the key properties of 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide?
3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 523.68 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 146899896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).