1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride

C21H26Cl3N5O — CID 161339574

IUPAC1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(NC(=O)NCCN2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H24ClN5O.2ClH/c22-19-5-1-18(2-6-19)16-27-13-11-26(12-14-27)10-9-24-21(28)25-20-7-3-17(15-23)4-8-20;;/h1-8H,9-14,16H2,(H2,24,25,28);2*1H
InChIKeyNRYGLMJJOCTRCW-UHFFFAOYSA-N
MW470.83 g/mol
LogP3.99
Rot. Bonds6

About 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride

1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride (PubChem CID 161339574) has the molecular formula C21H26Cl3N5O and a molecular weight of 470.83 g/mol. Its IUPAC name is 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride.

Molecular Properties

Compound Name1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride
PubChem CID161339574
Molecular FormulaC21H26Cl3N5O
Molecular Weight470.83 g/mol
Exact Mass469.12
IUPAC Name1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(NC(=O)NCCN2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H24ClN5O.2ClH/c22-19-5-1-18(2-6-19)16-27-13-11-26(12-14-27)10-9-24-21(28)25-20-7-3-17(15-23)4-8-20;;/h1-8H,9-14,16H2,(H2,24,25,28);2*1H
InChIKeyNRYGLMJJOCTRCW-UHFFFAOYSA-N
XLogP3.99
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.83
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea
CID 161339575
1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea
CID 155436717
1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-3-(4-sulfamoylphenyl)urea
CID 160562971
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride
CID 70411215
1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886855
1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 3943604
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 16598170
1-N'-(4-cyanophenyl)-1-N-(2-morpholin-4-ylethyl)cyclopropane-1,1-dicarboxamide
CID 108973717
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride?
The IUPAC name of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride (CID 161339574) is 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride.
What is the SMILES notation for 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride?
The canonical SMILES for 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride is Cl.Cl.N#Cc1ccc(NC(=O)NCCN2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride?
The InChIKey is NRYGLMJJOCTRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O.2ClH/c22-19-5-1-18(2-6-19)16-27-13-11-26(12-14-27)10-9-24-21(28)25-20-7-3-17(15-23)4-8-20;;/h1-8H,9-14,16H2,(H2,24,25,28);2*1H.
What are the key properties of 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride?
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride has a molecular weight of 470.83 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride is sourced from PubChem (CID 161339574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).