1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide

C26H45N3O3 — CID 46904162

IUPAC1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide
SMILESCCCCN1C(=O)C(CC(=O)NCC2CCCCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C
InChIInChI=1S/C26H45N3O3/c1-7-8-14-28-20(6)23(26(32)29(18(2)3)19(4)5)15-22(25(28)31)16-24(30)27-17-21-12-10-9-11-13-21/h18-19,21-22H,7-17H2,1-6H3,(H,27,30)
InChIKeyVNCSKUBNDUJMKB-UHFFFAOYSA-N
MW447.66 g/mol
LogP4.64
Rot. Bonds10

About 1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide

1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide (PubChem CID 46904162) has the molecular formula C26H45N3O3 and a molecular weight of 447.66 g/mol. Its IUPAC name is 1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide
PubChem CID46904162
Molecular FormulaC26H45N3O3
Molecular Weight447.66 g/mol
Exact Mass447.35
IUPAC Name1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide
SMILESCCCCN1C(=O)C(CC(=O)NCC2CCCCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C
InChIInChI=1S/C26H45N3O3/c1-7-8-14-28-20(6)23(26(32)29(18(2)3)19(4)5)15-22(25(28)31)16-24(30)27-17-21-12-10-9-11-13-21/h18-19,21-22H,7-17H2,1-6H3,(H,27,30)
InChIKeyVNCSKUBNDUJMKB-UHFFFAOYSA-N
XLogP4.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide (CID 46904162) is 1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide is CCCCN1C(=O)C(CC(=O)NCC2CCCCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C.
What is the InChIKey of 1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?
The InChIKey is VNCSKUBNDUJMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O3/c1-7-8-14-28-20(6)23(26(32)29(18(2)3)19(4)5)15-22(25(28)31)16-24(30)27-17-21-12-10-9-11-13-21/h18-19,21-22H,7-17H2,1-6H3,(H,27,30).
What are the key properties of 1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?
1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide has a molecular weight of 447.66 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 46904162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).