4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide

C23H31ClN4O2 — CID 110658943

IUPAC4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
SMILESCc1cc(C(=O)CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(C)n1C(C)(C)C
InChIInChI=1S/C23H31ClN4O2/c1-16-14-20(17(2)28(16)23(3,4)5)21(29)15-26-10-12-27(13-11-26)22(30)25-19-8-6-18(24)7-9-19/h6-9,14H,10-13,15H2,1-5H3,(H,25,30)
InChIKeyYBZVQLJANLKMIW-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.55
Rot. Bonds4

About 4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide

4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide (PubChem CID 110658943) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
PubChem CID110658943
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
SMILESCc1cc(C(=O)CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(C)n1C(C)(C)C
InChIInChI=1S/C23H31ClN4O2/c1-16-14-20(17(2)28(16)23(3,4)5)21(29)15-26-10-12-27(13-11-26)22(30)25-19-8-6-18(24)7-9-19/h6-9,14H,10-13,15H2,1-5H3,(H,25,30)
InChIKeyYBZVQLJANLKMIW-UHFFFAOYSA-N
XLogP4.55
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110658898
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 110654182
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 110654229
2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654213
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110658903
4-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 110659385
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 17478962
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659005
N-(4-chlorophenyl)-4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazine-1-carboxamide
CID 110812798
N-(3-chlorophenyl)-4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 110659237
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110658667
N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide
CID 60970982

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide (CID 110658943) is 4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide is Cc1cc(C(=O)CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(C)n1C(C)(C)C.
What is the InChIKey of 4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide?
The InChIKey is YBZVQLJANLKMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-16-14-20(17(2)28(16)23(3,4)5)21(29)15-26-10-12-27(13-11-26)22(30)25-19-8-6-18(24)7-9-19/h6-9,14H,10-13,15H2,1-5H3,(H,25,30).
What are the key properties of 4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide?
4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-(4-chlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 110658943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).