1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea

C21H29ClN4O+2 — CID 7384644

IUPAC1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
SMILESCc1ccc([C@@H](CNC(=O)Nc2ccc(Cl)cc2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H27ClN4O/c1-16-3-5-17(6-4-16)20(26-13-11-25(2)12-14-26)15-23-21(27)24-19-9-7-18(22)8-10-19/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27)/p+2/t20-/m1/s1
InChIKeyZBTFNMAUBVSRGO-HXUWFJFHSA-P
MW388.94 g/mol
LogP0.92
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea

1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea (PubChem CID 7384644) has the molecular formula C21H29ClN4O+2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
PubChem CID7384644
Molecular FormulaC21H29ClN4O+2
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
SMILESCc1ccc([C@@H](CNC(=O)Nc2ccc(Cl)cc2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H27ClN4O/c1-16-3-5-17(6-4-16)20(26-13-11-25(2)12-14-26)15-23-21(27)24-19-9-7-18(22)8-10-19/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27)/p+2/t20-/m1/s1
InChIKeyZBTFNMAUBVSRGO-HXUWFJFHSA-P
XLogP0.92
TPSA50.01 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea
CID 7384638
1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384652
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea
CID 7496614
N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384941
4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 8670100
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7384734
1-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 18578202
1-(4-methylphenyl)-3-(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)urea
CID 5211916
N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384882
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 841933
1-(2,3-dihydroxypropyl)-3-(4-methylphenyl)urea
CID 3712236

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea (CID 7384644) is 1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea is Cc1ccc([C@@H](CNC(=O)Nc2ccc(Cl)cc2)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea?
The InChIKey is ZBTFNMAUBVSRGO-HXUWFJFHSA-P. The full InChI is InChI=1S/C21H27ClN4O/c1-16-3-5-17(6-4-16)20(26-13-11-25(2)12-14-26)15-23-21(27)24-19-9-7-18(22)8-10-19/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27)/p+2/t20-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea?
1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea has a molecular weight of 388.94 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea is sourced from PubChem (CID 7384644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).