4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide

C21H27N3O3 — CID 31645193

IUPAC4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
SMILESCCN1C[C@H](CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)Oc2ccccc21
InChIInChI=1S/C21H27N3O3/c1-6-24-12-16(27-18-10-8-7-9-17(18)24)11-23(5)21(26)20-13(2)19(15(4)25)14(3)22-20/h7-10,16,22H,6,11-12H2,1-5H3/t16-/m0/s1
InChIKeyYITUSCCOBREGNB-INIZCTEOSA-N
MW369.47 g/mol
LogP3.19
Rot. Bonds5

About 4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide (PubChem CID 31645193) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
PubChem CID31645193
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
SMILESCCN1C[C@H](CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)Oc2ccccc21
InChIInChI=1S/C21H27N3O3/c1-6-24-12-16(27-18-10-8-7-9-17(18)24)11-23(5)21(26)20-13(2)19(15(4)25)14(3)22-20/h7-10,16,22H,6,11-12H2,1-5H3/t16-/m0/s1
InChIKeyYITUSCCOBREGNB-INIZCTEOSA-N
XLogP3.19
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 95142790
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 51239164
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-methylsulfonylbenzamide
CID 52517187
3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 95153970
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 24551493
3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
CID 24551459
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94018336
2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide
CID 24551481
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea
CID 51926766
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylacetamide
CID 47011864

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide (CID 31645193) is 4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide is CCN1C[C@H](CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)Oc2ccccc21.
What is the InChIKey of 4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is YITUSCCOBREGNB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-6-24-12-16(27-18-10-8-7-9-17(18)24)11-23(5)21(26)20-13(2)19(15(4)25)14(3)22-20/h7-10,16,22H,6,11-12H2,1-5H3/t16-/m0/s1.
What are the key properties of 4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 31645193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).