[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H28N2O4 — CID 18201476

IUPAC[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C2CC2)c1C
InChIInChI=1S/C23H28N2O4/c1-14-21(17(4)26)15(2)24-22(14)23(28)29-13-20(27)25(16(3)19-10-11-19)12-18-8-6-5-7-9-18/h5-9,16,19,24H,10-13H2,1-4H3
InChIKeyDFUUOIFTHBUWTL-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.82
Rot. Bonds8

About [2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 18201476) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID18201476
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C2CC2)c1C
InChIInChI=1S/C23H28N2O4/c1-14-21(17(4)26)15(2)24-22(14)23(28)29-13-20(27)25(16(3)19-10-11-19)12-18-8-6-5-7-9-18/h5-9,16,19,24H,10-13H2,1-4H3
InChIKeyDFUUOIFTHBUWTL-UHFFFAOYSA-N
XLogP3.82
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-benzyl-N-(1-cyclopropylethyl)propanamide;hydrochloride
CID 119265819
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597843
methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56536486
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
4-amino-N-benzyl-N-(1-cyclopropylethyl)butanamide;hydrochloride
CID 119265829
3-amino-N-benzyl-N-(1-cyclopropylethyl)-3-phenylpropanamide
CID 119948804
N-benzyl-N-(1-cyclopropylethyl)-2-(2-methoxyethylamino)acetamide
CID 78913957
N-benzyl-N-(1-cyclopropylethyl)-4-hydroxypentanamide
CID 79200111
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylmethoxyacetamide
CID 55550866
1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500468
4-acetyl-N-[(1R)-1-cyclopropylethyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 51547417
N-benzyl-N-(1-cyclopropylethyl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119679054

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 18201476) is [2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C2CC2)c1C.
What is the InChIKey of [2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DFUUOIFTHBUWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14-21(17(4)26)15(2)24-22(14)23(28)29-13-20(27)25(16(3)19-10-11-19)12-18-8-6-5-7-9-18/h5-9,16,19,24H,10-13H2,1-4H3.
What are the key properties of [2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18201476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).