2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide

C22H30N6O2 — CID 70035179

IUPAC2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide
SMILESCCC(CC(N)=O)C(=O)NCc1ccc(CN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H30N6O2/c1-2-19(14-20(23)29)21(30)26-15-17-4-6-18(7-5-17)16-27-10-12-28(13-11-27)22-24-8-3-9-25-22/h3-9,19H,2,10-16H2,1H3,(H2,23,29)(H,26,30)
InChIKeyNVWBZIHFOCXMON-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.32
Rot. Bonds9

About 2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide

2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide (PubChem CID 70035179) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide.

Molecular Properties

Compound Name2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide
PubChem CID70035179
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide
SMILESCCC(CC(N)=O)C(=O)NCc1ccc(CN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H30N6O2/c1-2-19(14-20(23)29)21(30)26-15-17-4-6-18(7-5-17)16-27-10-12-28(13-11-27)22-24-8-3-9-25-22/h3-9,19H,2,10-16H2,1H3,(H2,23,29)(H,26,30)
InChIKeyNVWBZIHFOCXMON-UHFFFAOYSA-N
XLogP1.32
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide with MolForge

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Related Compounds

N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 11702585
N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]formamide
CID 18423066
(2R)-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 9445607
2-ethyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
CID 112994682
(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119836236
2-ethyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 60556525
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206023
(2S)-2-amino-N-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902638
N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109256107
N-[(4-chlorophenyl)methyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108507791
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561
(2S)-2-amino-4-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pentanamide
CID 119901452

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide?
The IUPAC name of 2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide (CID 70035179) is 2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide.
What is the SMILES notation for 2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide?
The canonical SMILES for 2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide is CCC(CC(N)=O)C(=O)NCc1ccc(CN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide?
The InChIKey is NVWBZIHFOCXMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-2-19(14-20(23)29)21(30)26-15-17-4-6-18(7-5-17)16-27-10-12-28(13-11-27)22-24-8-3-9-25-22/h3-9,19H,2,10-16H2,1H3,(H2,23,29)(H,26,30).
What are the key properties of 2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide?
2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide has a molecular weight of 410.52 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]butanediamide is sourced from PubChem (CID 70035179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).