1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide

C27H42N4O3 — CID 46904916

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)CC(CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H42N4O3/c1-19-23(26(34)30(7)8)16-21(17-24(32)28-14-9-15-29(5)6)25(33)31(19)18-20-10-12-22(13-11-20)27(2,3)4/h10-13,21H,9,14-18H2,1-8H3,(H,28,32)
InChIKeyMTQDJHPIGFYIHA-UHFFFAOYSA-N
MW470.66 g/mol
LogP3.15
Rot. Bonds9

About 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide

1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide (PubChem CID 46904916) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide
PubChem CID46904916
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)CC(CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H42N4O3/c1-19-23(26(34)30(7)8)16-21(17-24(32)28-14-9-15-29(5)6)25(33)31(19)18-20-10-12-22(13-11-20)27(2,3)4/h10-13,21H,9,14-18H2,1-8H3,(H,28,32)
InChIKeyMTQDJHPIGFYIHA-UHFFFAOYSA-N
XLogP3.15
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide (CID 46904916) is 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide is CC1=C(C(=O)N(C)C)CC(CC(=O)NCCCN(C)C)C(=O)N1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide?
The InChIKey is MTQDJHPIGFYIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O3/c1-19-23(26(34)30(7)8)16-21(17-24(32)28-14-9-15-29(5)6)25(33)31(19)18-20-10-12-22(13-11-20)27(2,3)4/h10-13,21H,9,14-18H2,1-8H3,(H,28,32).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide?
1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide has a molecular weight of 470.66 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N,6-trimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 46904916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).