2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride

C17H27Cl2N5O2 — CID 119392063

IUPAC2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(CNC(=O)NCc1ccc(Cl)cc1)NCCCN1CCNCC1
InChIInChI=1S/C17H26ClN5O2.ClH/c18-15-4-2-14(3-5-15)12-21-17(25)22-13-16(24)20-6-1-9-23-10-7-19-8-11-23;/h2-5,19H,1,6-13H2,(H,20,24)(H2,21,22,25);1H
InChIKeyJWNPNOQJVSXJSJ-UHFFFAOYSA-N
MW404.34 g/mol
LogP0.97
Rot. Bonds8

About 2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride

2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 119392063) has the molecular formula C17H27Cl2N5O2 and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID119392063
Molecular FormulaC17H27Cl2N5O2
Molecular Weight404.34 g/mol
Exact Mass403.15
IUPAC Name2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(CNC(=O)NCc1ccc(Cl)cc1)NCCCN1CCNCC1
InChIInChI=1S/C17H26ClN5O2.ClH/c18-15-4-2-14(3-5-15)12-21-17(25)22-13-16(24)20-6-1-9-23-10-7-19-8-11-23;/h2-5,19H,1,6-13H2,(H,20,24)(H2,21,22,25);1H
InChIKeyJWNPNOQJVSXJSJ-UHFFFAOYSA-N
XLogP0.97
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-piperazin-1-ylpropyl)urea
CID 107653368
N-[2-oxo-2-(3-piperazin-1-ylpropylamino)ethyl]benzamide;hydrochloride
CID 119393183
2-(4-ethylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119393087
2-(4-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119164452
2-(4-ethylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119393088
N-(3-piperazin-1-ylpropyl)-2-(4-sulfanylphenyl)acetamide
CID 107024029
1-[(4-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108899068
N-[2-(4-chlorophenyl)ethyl]-2-piperazin-1-ylacetamide;hydrochloride
CID 17221281
2-[(4-chlorophenyl)methylcarbamoylamino]-N-pyrrolidin-3-ylacetamide
CID 119451180
(E)-3-(4-chlorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide
CID 43443260
2-(2,5-dichlorophenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392216
2-(4-butylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119394251

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 119392063) is 2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride is Cl.O=C(CNC(=O)NCc1ccc(Cl)cc1)NCCCN1CCNCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is JWNPNOQJVSXJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O2.ClH/c18-15-4-2-14(3-5-15)12-21-17(25)22-13-16(24)20-6-1-9-23-10-7-19-8-11-23;/h2-5,19H,1,6-13H2,(H,20,24)(H2,21,22,25);1H.
What are the key properties of 2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 404.34 g/mol, XLogP of 0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 119392063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).