4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C23H32N2O4 — CID 46653449

IUPAC4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCCCOc1ccc(C(C)NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OCCC
InChIInChI=1S/C23H32N2O4/c1-7-11-28-19-10-9-18(13-20(19)29-12-8-2)15(4)25-23(27)22-14(3)21(17(6)26)16(5)24-22/h9-10,13,15,24H,7-8,11-12H2,1-6H3,(H,25,27)
InChIKeyUJJOHWUBEZGSSB-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.90
Rot. Bonds10

About 4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 46653449) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID46653449
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCCCOc1ccc(C(C)NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OCCC
InChIInChI=1S/C23H32N2O4/c1-7-11-28-19-10-9-18(13-20(19)29-12-8-2)15(4)25-23(27)22-14(3)21(17(6)26)16(5)24-22/h9-10,13,15,24H,7-8,11-12H2,1-6H3,(H,25,27)
InChIKeyUJJOHWUBEZGSSB-UHFFFAOYSA-N
XLogP4.90
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 8533676
4-acetyl-3,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 134043470
4-acetyl-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 40953604
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium
CID 8645844
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
N-[2-[1-(3,4-dipropoxyphenyl)ethylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 43017375
4-acetyl-N-[4-[(2S)-butan-2-yl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 7951887
N-[1-(3,4-dipropoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119270790
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 75461339
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3,5-dimethylbenzamide
CID 7936483
5-amino-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 124880194
4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide
CID 43017364

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 46653449) is 4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CCCOc1ccc(C(C)NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OCCC.
What is the InChIKey of 4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is UJJOHWUBEZGSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-7-11-28-19-10-9-18(13-20(19)29-12-8-2)15(4)25-23(27)22-14(3)21(17(6)26)16(5)24-22/h9-10,13,15,24H,7-8,11-12H2,1-6H3,(H,25,27).
What are the key properties of 4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 46653449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).