4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride

C21H30ClN3O2 — CID 119526236

IUPAC4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCCc1c(C(=O)NCC(N)c2ccc(C(C)C)cc2)[nH]c(C)c1C(C)=O.Cl
InChIInChI=1S/C21H29N3O2.ClH/c1-6-17-19(14(5)25)13(4)24-20(17)21(26)23-11-18(22)16-9-7-15(8-10-16)12(2)3;/h7-10,12,18,24H,6,11,22H2,1-5H3,(H,23,26);1H
InChIKeyRNQLIQXOGPYNBJ-UHFFFAOYSA-N
MW391.94 g/mol
LogP4.06
Rot. Bonds7

About 4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride

4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 119526236) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID119526236
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCCc1c(C(=O)NCC(N)c2ccc(C(C)C)cc2)[nH]c(C)c1C(C)=O.Cl
InChIInChI=1S/C21H29N3O2.ClH/c1-6-17-19(14(5)25)13(4)24-20(17)21(26)23-11-18(22)16-9-7-15(8-10-16)12(2)3;/h7-10,12,18,24H,6,11,22H2,1-5H3,(H,23,26);1H
InChIKeyRNQLIQXOGPYNBJ-UHFFFAOYSA-N
XLogP4.06
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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4-acetyl-3-ethyl-5-methyl-N-(3-methyl-2-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 60511170
4-acetyl-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
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3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
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4-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
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CID 119525872
4-acetyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 60504904
4-acetyl-3-ethyl-5-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-2-carboxamide
CID 75494133
2-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 119525343
4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride (CID 119526236) is 4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride is CCc1c(C(=O)NCC(N)c2ccc(C(C)C)cc2)[nH]c(C)c1C(C)=O.Cl.
What is the InChIKey of 4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is RNQLIQXOGPYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.ClH/c1-6-17-19(14(5)25)13(4)24-20(17)21(26)23-11-18(22)16-9-7-15(8-10-16)12(2)3;/h7-10,12,18,24H,6,11,22H2,1-5H3,(H,23,26);1H.
What are the key properties of 4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 391.94 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119526236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).