N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide

C23H32N4O2 — CID 78876208

IUPACN-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
SMILESCC(=O)N1CCN(CCNC(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1
InChIInChI=1S/C23H32N4O2/c1-17-16-22(19(3)27(17)18(2)21-8-6-5-7-9-21)23(29)24-10-11-25-12-14-26(15-13-25)20(4)28/h5-9,16,18H,10-15H2,1-4H3,(H,24,29)
InChIKeyDOAUOGZYKZVSOF-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.61
Rot. Bonds6

About N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide

N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide (PubChem CID 78876208) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
PubChem CID78876208
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
SMILESCC(=O)N1CCN(CCNC(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1
InChIInChI=1S/C23H32N4O2/c1-17-16-22(19(3)27(17)18(2)21-8-6-5-7-9-21)23(29)24-10-11-25-12-14-26(15-13-25)20(4)28/h5-9,16,18H,10-15H2,1-4H3,(H,24,29)
InChIKeyDOAUOGZYKZVSOF-UHFFFAOYSA-N
XLogP2.61
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)propyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78873990
N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78871210
2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119392391
propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
CID 78852657
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
CID 78852531
2-acetyl-N-[2-(4-acetylpiperazin-1-yl)ethyl]benzamide
CID 71871594
2-[4-[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78870638
cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674947
N-cyclopropyl-2-[4-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]propanamide
CID 43037883
2,5-dimethyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 55348355
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide (CID 78876208) is N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide is CC(=O)N1CCN(CCNC(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The InChIKey is DOAUOGZYKZVSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17-16-22(19(3)27(17)18(2)21-8-6-5-7-9-21)23(29)24-10-11-25-12-14-26(15-13-25)20(4)28/h5-9,16,18H,10-15H2,1-4H3,(H,24,29).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 78876208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).