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

C21H30N4O+2 — CID 7384638

IUPAC1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea
SMILESCc1ccc([C@@H](CNC(=O)Nc2ccccc2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-17-8-10-18(11-9-17)20(25-14-12-24(2)13-15-25)16-22-21(26)23-19-6-4-3-5-7-19/h3-11,20H,12-16H2,1-2H3,(H2,22,23,26)/p+2/t20-/m1/s1
InChIKeyDOMUWYCGOCMUDJ-HXUWFJFHSA-P
MW354.50 g/mol
LogP0.27
Rot. Bonds5

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

1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea (PubChem CID 7384638) has the molecular formula C21H30N4O+2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea
PubChem CID7384638
Molecular FormulaC21H30N4O+2
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea
SMILESCc1ccc([C@@H](CNC(=O)Nc2ccccc2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-17-8-10-18(11-9-17)20(25-14-12-24(2)13-15-25)16-22-21(26)23-19-6-4-3-5-7-19/h3-11,20H,12-16H2,1-2H3,(H2,22,23,26)/p+2/t20-/m1/s1
InChIKeyDOMUWYCGOCMUDJ-HXUWFJFHSA-P
XLogP0.27
TPSA50.01 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384652
1-(4-chlorophenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384644
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea
CID 7496614
N'-(2-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384887
N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384882
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
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213
N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384941
1-(4-methylphenyl)-3-(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)urea
CID 5211916
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 7384639
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 8670184

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea?
The IUPAC name of 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea (CID 7384638) is 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea is Cc1ccc([C@@H](CNC(=O)Nc2ccccc2)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea?
The InChIKey is DOMUWYCGOCMUDJ-HXUWFJFHSA-P. The full InChI is InChI=1S/C21H28N4O/c1-17-8-10-18(11-9-17)20(25-14-12-24(2)13-15-25)16-22-21(26)23-19-6-4-3-5-7-19/h3-11,20H,12-16H2,1-2H3,(H2,22,23,26)/p+2/t20-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea?
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea has a molecular weight of 354.50 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-phenylurea is sourced from PubChem (CID 7384638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).