4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide

C23H31N5O2 — CID 39539883

IUPAC4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
SMILESCCc1ccc(C(=O)CCC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H31N5O2/c1-2-19-5-7-20(8-6-19)21(29)9-10-22(30)24-13-4-14-27-15-17-28(18-16-27)23-25-11-3-12-26-23/h3,5-8,11-12H,2,4,9-10,13-18H2,1H3,(H,24,30)
InChIKeySTTWQQWKDOJCQE-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.33
Rot. Bonds10

About 4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide

4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide (PubChem CID 39539883) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
PubChem CID39539883
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
SMILESCCc1ccc(C(=O)CCC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C23H31N5O2/c1-2-19-5-7-20(8-6-19)21(29)9-10-22(30)24-13-4-14-27-15-17-28(18-16-27)23-25-11-3-12-26-23/h3,5-8,11-12H,2,4,9-10,13-18H2,1H3,(H,24,30)
InChIKeySTTWQQWKDOJCQE-UHFFFAOYSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid
CID 14423695
2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 31413720
2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-ylpropanamide
CID 39540383
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
3-cyclopentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 39539501
N-(3-phenylpropyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030501
2-(4-propanoylphenoxy)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 55932425
2-(4-methylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39539907
3-(4-methoxyphenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 39541065
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of 4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide (CID 39539883) is 4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for 4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for 4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide is CCc1ccc(C(=O)CCC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
The InChIKey is STTWQQWKDOJCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-2-19-5-7-20(8-6-19)21(29)9-10-22(30)24-13-4-14-27-15-17-28(18-16-27)23-25-11-3-12-26-23/h3,5-8,11-12H,2,4,9-10,13-18H2,1H3,(H,24,30).
What are the key properties of 4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide?
4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide has a molecular weight of 409.53 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 39539883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).