N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

C20H29N3O3 — CID 100617123

IUPACN-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCN(C[C@@H]1CCCN1CC)C(=O)CN1C(=O)[C@@H](C)Oc2ccccc21
InChIInChI=1S/C20H29N3O3/c1-4-21-12-8-9-16(21)13-22(5-2)19(24)14-23-17-10-6-7-11-18(17)26-15(3)20(23)25/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyYGEOPJBOVNSLMF-CVEARBPZSA-N
MW359.47 g/mol
LogP2.13
Rot. Bonds6

About N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 100617123) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID100617123
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC NameN-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCCN(C[C@@H]1CCCN1CC)C(=O)CN1C(=O)[C@@H](C)Oc2ccccc21
InChIInChI=1S/C20H29N3O3/c1-4-21-12-8-9-16(21)13-22(5-2)19(24)14-23-17-10-6-7-11-18(17)26-15(3)20(23)25/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyYGEOPJBOVNSLMF-CVEARBPZSA-N
XLogP2.13
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 100617123) is N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is CCN(C[C@@H]1CCCN1CC)C(=O)CN1C(=O)[C@@H](C)Oc2ccccc21.
What is the InChIKey of N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is YGEOPJBOVNSLMF-CVEARBPZSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-4-21-12-8-9-16(21)13-22(5-2)19(24)14-23-17-10-6-7-11-18(17)26-15(3)20(23)25/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 359.47 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 100617123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).