N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide

C23H36N4O2 — CID 131927649

IUPACN-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide
SMILESCCc1cccc(NC(=O)CCC(=O)N2CCCC(CN3CCN(C)CC3)C2)c1
InChIInChI=1S/C23H36N4O2/c1-3-19-6-4-8-21(16-19)24-22(28)9-10-23(29)27-11-5-7-20(18-27)17-26-14-12-25(2)13-15-26/h4,6,8,16,20H,3,5,7,9-15,17-18H2,1-2H3,(H,24,28)
InChIKeyAEIKTHIDPWIARL-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.45
Rot. Bonds7

About N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide

N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide (PubChem CID 131927649) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide
PubChem CID131927649
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC NameN-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide
SMILESCCc1cccc(NC(=O)CCC(=O)N2CCCC(CN3CCN(C)CC3)C2)c1
InChIInChI=1S/C23H36N4O2/c1-3-19-6-4-8-21(16-19)24-22(28)9-10-23(29)27-11-5-7-20(18-27)17-26-14-12-25(2)13-15-26/h4,6,8,16,20H,3,5,7,9-15,17-18H2,1-2H3,(H,24,28)
InChIKeyAEIKTHIDPWIARL-UHFFFAOYSA-N
XLogP2.45
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxyphenyl)-1-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 77079690
(3R)-3-[(butanoylamino)methyl]-N-(3-ethylphenyl)piperidine-1-carboxamide
CID 95297467
N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide
CID 131911358
N-(3-ethylphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60642263
N-(3-ethylphenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 50978943
2-cyclopentyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 60580220
methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate
CID 129470928
N-(3-ethylphenyl)-4-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-oxobutanamide
CID 131900461
N-(3-ethylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47032364
N-(3-ethylphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 131942245
4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide
CID 131901526
2-(3-aminopyrrolidin-1-yl)-N-(3-ethylphenyl)acetamide
CID 62067698

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide (CID 131927649) is N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide is CCc1cccc(NC(=O)CCC(=O)N2CCCC(CN3CCN(C)CC3)C2)c1.
What is the InChIKey of N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide?
The InChIKey is AEIKTHIDPWIARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-3-19-6-4-8-21(16-19)24-22(28)9-10-23(29)27-11-5-7-20(18-27)17-26-14-12-25(2)13-15-26/h4,6,8,16,20H,3,5,7,9-15,17-18H2,1-2H3,(H,24,28).
What are the key properties of N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide?
N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide has a molecular weight of 400.57 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 131927649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).