1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C28H34N4O3 — CID 55636367

IUPAC1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CCC(C(=O)NCc2cccc(Cn3ccnc3)c2)C1c1ccccc1OC
InChIInChI=1S/C28H34N4O3/c1-3-4-15-32-26(33)13-12-24(27(32)23-10-5-6-11-25(23)35-2)28(34)30-18-21-8-7-9-22(17-21)19-31-16-14-29-20-31/h5-11,14,16-17,20,24,27H,3-4,12-13,15,18-19H2,1-2H3,(H,30,34)
InChIKeyXTZBONSEUNHSMV-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.34
Rot. Bonds10

About 1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 55636367) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
PubChem CID55636367
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CCC(C(=O)NCc2cccc(Cn3ccnc3)c2)C1c1ccccc1OC
InChIInChI=1S/C28H34N4O3/c1-3-4-15-32-26(33)13-12-24(27(32)23-10-5-6-11-25(23)35-2)28(34)30-18-21-8-7-9-22(17-21)19-31-16-14-29-20-31/h5-11,14,16-17,20,24,27H,3-4,12-13,15,18-19H2,1-2H3,(H,30,34)
InChIKeyXTZBONSEUNHSMV-UHFFFAOYSA-N
XLogP4.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (CID 55636367) is 1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is CCCCN1C(=O)CCC(C(=O)NCc2cccc(Cn3ccnc3)c2)C1c1ccccc1OC.
What is the InChIKey of 1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is XTZBONSEUNHSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-3-4-15-32-26(33)13-12-24(27(32)23-10-5-6-11-25(23)35-2)28(34)30-18-21-8-7-9-22(17-21)19-31-16-14-29-20-31/h5-11,14,16-17,20,24,27H,3-4,12-13,15,18-19H2,1-2H3,(H,30,34).
What are the key properties of 1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 55636367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).