4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide

C22H31N5O — CID 39539439

IUPAC4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H31N5O/c1-22(2,3)19-8-6-18(7-9-19)20(28)23-12-5-13-26-14-16-27(17-15-26)21-24-10-4-11-25-21/h4,6-11H,5,12-17H2,1-3H3,(H,23,28)
InChIKeyFRZIKYKDPRCUFL-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.72
Rot. Bonds6

About 4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide

4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide (PubChem CID 39539439) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
PubChem CID39539439
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H31N5O/c1-22(2,3)19-8-6-18(7-9-19)20(28)23-12-5-13-26-14-16-27(17-15-26)21-24-10-4-11-25-21/h4,6-11H,5,12-17H2,1-3H3,(H,23,28)
InChIKeyFRZIKYKDPRCUFL-UHFFFAOYSA-N
XLogP2.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 39541337
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
CID 55824435
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 119901319
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
3-(methoxymethyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39540479
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475
2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 39541853
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
4-tert-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 10971923
3-(difluoromethoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539519
2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide (CID 39539439) is 4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The InChIKey is FRZIKYKDPRCUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-22(2,3)19-8-6-18(7-9-19)20(28)23-12-5-13-26-14-16-27(17-15-26)21-24-10-4-11-25-21/h4,6-11H,5,12-17H2,1-3H3,(H,23,28).
What are the key properties of 4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide has a molecular weight of 381.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 39539439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).