3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide

C22H29ClN6O2 — CID 55618227

IUPAC3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESCC(=O)NC(CC(=O)NCCCN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN6O2/c1-17(30)27-20(18-4-6-19(23)7-5-18)16-21(31)24-10-3-11-28-12-14-29(15-13-28)22-25-8-2-9-26-22/h2,4-9,20H,3,10-16H2,1H3,(H,24,31)(H,27,30)
InChIKeyQHKURGJOZSJYFY-UHFFFAOYSA-N
MW444.97 g/mol
LogP2.03
Rot. Bonds9

About 3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide

3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (PubChem CID 55618227) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
PubChem CID55618227
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESCC(=O)NC(CC(=O)NCCCN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN6O2/c1-17(30)27-20(18-4-6-19(23)7-5-18)16-21(31)24-10-3-11-28-12-14-29(15-13-28)22-25-8-2-9-26-22/h2,4-9,20H,3,10-16H2,1H3,(H,24,31)(H,27,30)
InChIKeyQHKURGJOZSJYFY-UHFFFAOYSA-N
XLogP2.03
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-3-(4-chlorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]propanamide
CID 55717805
3-acetamido-N-[3-(azepan-1-yl)propyl]-3-phenylpropanamide
CID 78778209
2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 31413720
3-acetamido-3-(4-chlorophenyl)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119432712
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
3-acetamido-3-(4-chlorophenyl)-N-(3-phenoxypropyl)propanamide
CID 51256293
2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590
4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 39539485
5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336
(3R)-3-acetamido-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 51923223
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55697068
1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55909187

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of 3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (CID 55618227) is 3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is CC(=O)NC(CC(=O)NCCCN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The InChIKey is QHKURGJOZSJYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-17(30)27-20(18-4-6-19(23)7-5-18)16-21(31)24-10-3-11-28-12-14-29(15-13-28)22-25-8-2-9-26-22/h2,4-9,20H,3,10-16H2,1H3,(H,24,31)(H,27,30).
What are the key properties of 3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide has a molecular weight of 444.97 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 55618227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).