1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride

C19H35Cl3N4O2 — CID 70411215

IUPAC1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride
SMILESCCCCNC(=O)NCCCN1CCN(Cc2ccc(Cl)cc2)CC1.Cl.Cl.O
InChIInChI=1S/C19H31ClN4O.2ClH.H2O/c1-2-3-9-21-19(25)22-10-4-11-23-12-14-24(15-13-23)16-17-5-7-18(20)8-6-17;;;/h5-8H,2-4,9-16H2,1H3,(H2,21,22,25);2*1H;1H2
InChIKeyLBAZAEHNMCRDOT-UHFFFAOYSA-N
MW457.87 g/mol
LogP2.97
Rot. Bonds9

About 1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride

1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride (PubChem CID 70411215) has the molecular formula C19H35Cl3N4O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is 1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride.

Molecular Properties

Compound Name1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride
PubChem CID70411215
Molecular FormulaC19H35Cl3N4O2
Molecular Weight457.87 g/mol
Exact Mass456.18
IUPAC Name1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride
SMILESCCCCNC(=O)NCCCN1CCN(Cc2ccc(Cl)cc2)CC1.Cl.Cl.O
InChIInChI=1S/C19H31ClN4O.2ClH.H2O/c1-2-3-9-21-19(25)22-10-4-11-23-12-14-24(15-13-23)16-17-5-7-18(20)8-6-17;;;/h5-8H,2-4,9-16H2,1H3,(H2,21,22,25);2*1H;1H2
InChIKeyLBAZAEHNMCRDOT-UHFFFAOYSA-N
XLogP2.97
TPSA79.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea
CID 160562971
1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride
CID 161339574
5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide
CID 143622513
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 55696937
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea
CID 161339575
2-[(4-chlorophenyl)methylcarbamoylamino]-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119392063
4-chloro-N-[3-[3-(4-ethylpiperazin-1-yl)propylamino]-3-oxopropyl]benzamide
CID 55662734
1-[4-(4-chlorophenyl)butyl]-3-propylurea
CID 110357504
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 110892261

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride?
The IUPAC name of 1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride (CID 70411215) is 1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride.
What is the SMILES notation for 1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride?
The canonical SMILES for 1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride is CCCCNC(=O)NCCCN1CCN(Cc2ccc(Cl)cc2)CC1.Cl.Cl.O.
What is the InChIKey of 1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride?
The InChIKey is LBAZAEHNMCRDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O.2ClH.H2O/c1-2-3-9-21-19(25)22-10-4-11-23-12-14-24(15-13-23)16-17-5-7-18(20)8-6-17;;;/h5-8H,2-4,9-16H2,1H3,(H2,21,22,25);2*1H;1H2.
What are the key properties of 1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride?
1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride has a molecular weight of 457.87 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride is sourced from PubChem (CID 70411215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).