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

C22H32N4O+2 — CID 7384652

IUPAC1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
SMILESCc1ccc([C@@H](CNC(=O)Nc2cccc(C)c2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H30N4O/c1-17-7-9-19(10-8-17)21(26-13-11-25(3)12-14-26)16-23-22(27)24-20-6-4-5-18(2)15-20/h4-10,15,21H,11-14,16H2,1-3H3,(H2,23,24,27)/p+2/t21-/m1/s1
InChIKeyLYKVGFLGNGFNOS-OAQYLSRUSA-P
MW368.53 g/mol
LogP0.58
Rot. Bonds5

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

1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea (PubChem CID 7384652) has the molecular formula C22H32N4O+2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
PubChem CID7384652
Molecular FormulaC22H32N4O+2
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
SMILESCc1ccc([C@@H](CNC(=O)Nc2cccc(C)c2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C22H30N4O/c1-17-7-9-19(10-8-17)21(26-13-11-25(3)12-14-26)16-23-22(27)24-20-6-4-5-18(2)15-20/h4-10,15,21H,11-14,16H2,1-3H3,(H2,23,24,27)/p+2/t21-/m1/s1
InChIKeyLYKVGFLGNGFNOS-OAQYLSRUSA-P
XLogP0.58
TPSA50.01 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 50.58
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-(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-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-methylbenzamide
CID 7497270
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7384734
1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea
CID 2149918
N'-(2,5-difluorophenyl)-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384941
N'-(2-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 7384882
N'-(3-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]oxamide
CID 8670130
1-(3-methylphenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916197
1-(2-hydroxy-4-methylpentyl)-3-(3-methylphenyl)urea
CID 110909846
1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
CID 4524183

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea (CID 7384652) is 1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea is Cc1ccc([C@@H](CNC(=O)Nc2cccc(C)c2)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea?
The InChIKey is LYKVGFLGNGFNOS-OAQYLSRUSA-P. The full InChI is InChI=1S/C22H30N4O/c1-17-7-9-19(10-8-17)21(26-13-11-25(3)12-14-26)16-23-22(27)24-20-6-4-5-18(2)15-20/h4-10,15,21H,11-14,16H2,1-3H3,(H2,23,24,27)/p+2/t21-/m1/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea?
1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea has a molecular weight of 368.53 g/mol, XLogP of 0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea is sourced from PubChem (CID 7384652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).