1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide

C31H50N4O3 — CID 162674164

IUPAC1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCCN2CCN(C)CC2)ccc1C(CC)(CC)c1ccc(OCCC(C)(C)O)c(C)c1
InChIInChI=1S/C31H50N4O3/c1-8-31(9-2,25-11-13-27(24(4)23-25)38-22-15-30(5,6)37)28-14-12-26(35(28)10-3)29(36)32-16-17-34-20-18-33(7)19-21-34/h11-14,23,37H,8-10,15-22H2,1-7H3,(H,32,36)
InChIKeyXJVCHZWDZVSQME-UHFFFAOYSA-N
MW526.77 g/mol
LogP4.44
Rot. Bonds13

About 1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide

1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 162674164) has the molecular formula C31H50N4O3 and a molecular weight of 526.77 g/mol. Its IUPAC name is 1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
PubChem CID162674164
Molecular FormulaC31H50N4O3
Molecular Weight526.77 g/mol
Exact Mass526.39
IUPAC Name1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCCN2CCN(C)CC2)ccc1C(CC)(CC)c1ccc(OCCC(C)(C)O)c(C)c1
InChIInChI=1S/C31H50N4O3/c1-8-31(9-2,25-11-13-27(24(4)23-25)38-22-15-30(5,6)37)28-14-12-26(35(28)10-3)29(36)32-16-17-34-20-18-33(7)19-21-34/h11-14,23,37H,8-10,15-22H2,1-7H3,(H,32,36)
InChIKeyXJVCHZWDZVSQME-UHFFFAOYSA-N
XLogP4.44
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.77
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-4-[3-[4-(2-hydroxypropoxy)-3-methylphenyl]pentan-3-yl]-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
CID 162673797
(2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid
CID 127039940
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-N-(3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
CID 73352551
4-(2-methylbutan-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 144530451
dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate
CID 73347981
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2298053
4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate
CID 127039939
N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112973614
but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
CID 127039937
1-[2-(2,4-dimethylphenoxy)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 112973612
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide (CID 162674164) is 1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide is CCn1c(C(=O)NCCN2CCN(C)CC2)ccc1C(CC)(CC)c1ccc(OCCC(C)(C)O)c(C)c1.
What is the InChIKey of 1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is XJVCHZWDZVSQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O3/c1-8-31(9-2,25-11-13-27(24(4)23-25)38-22-15-30(5,6)37)28-14-12-26(35(28)10-3)29(36)32-16-17-34-20-18-33(7)19-21-34/h11-14,23,37H,8-10,15-22H2,1-7H3,(H,32,36).
What are the key properties of 1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide?
1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 526.77 g/mol, XLogP of 4.44, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162674164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).