N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide

C25H31N3O4 — CID 22521205

IUPACN-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)C1CCN(C(=O)N2CC(C)Oc3ccccc32)CC1
InChIInChI=1S/C25H31N3O4/c1-3-31-22-10-6-4-8-20(22)16-26-24(29)19-12-14-27(15-13-19)25(30)28-17-18(2)32-23-11-7-5-9-21(23)28/h4-11,18-19H,3,12-17H2,1-2H3,(H,26,29)
InChIKeyABINWKUOTQXNLA-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.82
Rot. Bonds5

About N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide

N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide (PubChem CID 22521205) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
PubChem CID22521205
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC NameN-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)C1CCN(C(=O)N2CC(C)Oc3ccccc32)CC1
InChIInChI=1S/C25H31N3O4/c1-3-31-22-10-6-4-8-20(22)16-26-24(29)19-12-14-27(15-13-19)25(30)28-17-18(2)32-23-11-7-5-9-21(23)28/h4-11,18-19H,3,12-17H2,1-2H3,(H,26,29)
InChIKeyABINWKUOTQXNLA-UHFFFAOYSA-N
XLogP3.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 22521712
[1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 22521172
N-[(2-ethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 46775726
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidine-4-carboxamide
CID 92682446
N-[(2-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916114
1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-methylpiperidine-4-carboxamide
CID 22521662
N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 22521679
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1080800
(2R)-7-chloro-N-[(2-ethoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94023917
N-[(2-ethoxyphenyl)methyl]-1-(2-methylbutanoyl)piperidine-3-carboxamide
CID 51106693
(3R)-N-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-methylbutanoyl]piperidine-3-carboxamide
CID 94822300
N-[(2-ethoxyphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115627

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide (CID 22521205) is N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide is CCOc1ccccc1CNC(=O)C1CCN(C(=O)N2CC(C)Oc3ccccc32)CC1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
The InChIKey is ABINWKUOTQXNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-3-31-22-10-6-4-8-20(22)16-26-24(29)19-12-14-27(15-13-19)25(30)28-17-18(2)32-23-11-7-5-9-21(23)28/h4-11,18-19H,3,12-17H2,1-2H3,(H,26,29).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide?
N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 22521205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).