(2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide

C19H27N3O4 — CID 125435903

IUPAC(2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide
SMILESCOCCC[C@@H]1CCCCN1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C19H27N3O4/c1-21-16-12-14(8-9-17(16)26-13-18(21)23)20-19(24)22-10-4-3-6-15(22)7-5-11-25-2/h8-9,12,15H,3-7,10-11,13H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyCICNVLABAUTTHL-HNNXBMFYSA-N
MW361.44 g/mol
LogP2.85
Rot. Bonds5

About (2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide

(2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide (PubChem CID 125435903) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide
PubChem CID125435903
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide
SMILESCOCCC[C@@H]1CCCCN1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C19H27N3O4/c1-21-16-12-14(8-9-17(16)26-13-18(21)23)20-19(24)22-10-4-3-6-15(22)7-5-11-25-2/h8-9,12,15H,3-7,10-11,13H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyCICNVLABAUTTHL-HNNXBMFYSA-N
XLogP2.85
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.85
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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Launch Full Analysis

Related Compounds

2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)piperidine-1-carboxamide
CID 118763336
2-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
CID 143615273
(3S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-propylmorpholine-4-carboxamide
CID 125447943
(3R)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-propylmorpholine-4-carboxamide
CID 125447942
2-(3-methoxyphenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)azetidine-1-carboxamide
CID 72855696
(3aS,6aR)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 136585527
6-(2-methoxyethylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82496765
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N'-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxamide
CID 51971279
(2S)-2-(3-methoxypropyl)-N-(1-propan-2-ylpyrazol-4-yl)piperidine-1-carboxamide
CID 126423565
(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)oxolane-3-carboxamide
CID 128973997
(2S)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide
CID 97444960
(4S)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-phenylazepane-1-carboxamide
CID 97436409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide?
The IUPAC name of (2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide (CID 125435903) is (2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide?
The canonical SMILES for (2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide is COCCC[C@@H]1CCCCN1C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of (2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide?
The InChIKey is CICNVLABAUTTHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-21-16-12-14(8-9-17(16)26-13-18(21)23)20-19(24)22-10-4-3-6-15(22)7-5-11-25-2/h8-9,12,15H,3-7,10-11,13H2,1-2H3,(H,20,24)/t15-/m0/s1.
What are the key properties of (2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide?
(2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxypropyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)piperidine-1-carboxamide is sourced from PubChem (CID 125435903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).