1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea

C17H28N4O2 — CID 110894265

IUPAC1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H28N4O2/c22-14-8-19-17(23)18-7-4-9-20-10-12-21(13-11-20)15-16-5-2-1-3-6-16/h1-3,5-6,22H,4,7-15H2,(H2,18,19,23)
InChIKeyAFIPQPSAQIGADI-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.49
Rot. Bonds8

About 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea (PubChem CID 110894265) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
PubChem CID110894265
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
SMILESO=C(NCCO)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H28N4O2/c22-14-8-19-17(23)18-7-4-9-20-10-12-21(13-11-20)15-16-5-2-1-3-6-16/h1-3,5-6,22H,4,7-15H2,(H2,18,19,23)
InChIKeyAFIPQPSAQIGADI-UHFFFAOYSA-N
XLogP0.49
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate
CID 18430905
2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 52624384
4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 119902006
N-[4-(4-benzylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 55932888
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
N-[3-(4-benzylpiperazin-1-yl)propyl]-1,2,5-thiadiazole-3-carboxamide
CID 87010295
1-benzyl-3-(3-piperazin-1-ylpropyl)urea
CID 107653368
1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride
CID 70411215
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892815
carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate
CID 88677924
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4-sulfamoylphenyl)acetamide
CID 56546473

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea (CID 110894265) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea is O=C(NCCO)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea?
The InChIKey is AFIPQPSAQIGADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c22-14-8-19-17(23)18-7-4-9-20-10-12-21(13-11-20)15-16-5-2-1-3-6-16/h1-3,5-6,22H,4,7-15H2,(H2,18,19,23).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea?
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea has a molecular weight of 320.44 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 110894265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).