N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide

C25H31N3O3 — CID 140931220

IUPACN-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide
SMILESCCN(CC1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C25H31N3O3/c1-3-28(25(29)24-26-22-11-4-5-12-23(22)31-24)18-20-9-7-14-27(17-20)15-13-19-8-6-10-21(16-19)30-2/h4-6,8,10-12,16,20H,3,7,9,13-15,17-18H2,1-2H3
InChIKeyLDJWCEUMOZDUNC-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.25
Rot. Bonds8

About N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide

N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide (PubChem CID 140931220) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide
PubChem CID140931220
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide
SMILESCCN(CC1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C25H31N3O3/c1-3-28(25(29)24-26-22-11-4-5-12-23(22)31-24)18-20-9-7-14-27(17-20)15-13-19-8-6-10-21(16-19)30-2/h4-6,8,10-12,16,20H,3,7,9,13-15,17-18H2,1-2H3
InChIKeyLDJWCEUMOZDUNC-UHFFFAOYSA-N
XLogP4.25
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 140931186
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-oxazole-5-carboxamide
CID 72876962
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-2-methylpyrimidine-5-carboxamide
CID 72889277
4-chloro-N-ethyl-2-fluoro-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 42415674
2-(dimethylamino)-N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]acetamide
CID 45229441
N-ethyl-2-methoxy-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]acetamide
CID 45218660
N-ethyl-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 97454121
N-ethyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-5-methylthiophene-2-carboxamide
CID 42401892
N-ethyl-N-[[(3S)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-2-methylsulfanylacetamide
CID 42401697
4-ethenyl-N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 45199416
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]oxane-4-carboxamide
CID 45234537
N-ethyl-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
CID 25308472

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide (CID 140931220) is N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide is CCN(CC1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide?
The InChIKey is LDJWCEUMOZDUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-28(25(29)24-26-22-11-4-5-12-23(22)31-24)18-20-9-7-14-27(17-20)15-13-19-8-6-10-21(16-19)30-2/h4-6,8,10-12,16,20H,3,7,9,13-15,17-18H2,1-2H3.
What are the key properties of N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide?
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 140931220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).