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

C22H32N4O+2 — CID 2149918

IUPAC1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea
SMILESCc1cccc(NC(=O)N[C@@H](C)[C@@H](c2ccccc2)[NH+]2CC[NH+](C)CC2)c1
InChIInChI=1S/C22H30N4O/c1-17-8-7-11-20(16-17)24-22(27)23-18(2)21(19-9-5-4-6-10-19)26-14-12-25(3)13-15-26/h4-11,16,18,21H,12-15H2,1-3H3,(H2,23,24,27)/p+2/t18-,21-/m0/s1
InChIKeyQNPPFTBVPHBACD-RXVVDRJESA-P
MW368.53 g/mol
LogP0.66
Rot. Bonds5

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

1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea (PubChem CID 2149918) has the molecular formula C22H32N4O+2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea
PubChem CID2149918
Molecular FormulaC22H32N4O+2
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea
SMILESCc1cccc(NC(=O)N[C@@H](C)[C@@H](c2ccccc2)[NH+]2CC[NH+](C)CC2)c1
InChIInChI=1S/C22H30N4O/c1-17-8-7-11-20(16-17)24-22(27)23-18(2)21(19-9-5-4-6-10-19)26-14-12-25(3)13-15-26/h4-11,16,18,21H,12-15H2,1-3H3,(H2,23,24,27)/p+2/t18-,21-/m0/s1
InChIKeyQNPPFTBVPHBACD-RXVVDRJESA-P
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylurea
CID 2325919
1-(3-methylphenyl)-3-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]urea
CID 7384652
1-(4-fluorophenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]urea
CID 2326049
N-[(1S,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]pyridine-3-carboxamide
CID 2343170
2-[(3-methylphenyl)carbamoylamino]-2-phenylacetamide
CID 17438270
1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149913
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
1-(3-methylphenyl)-3-[(2R)-4-phenylbutan-2-yl]urea
CID 2554170
1-[1-(3-chlorophenyl)ethyl]-3-(3-methylphenyl)urea
CID 47103423
1-(4-hydroxy-1-phenylbutyl)-3-(3-methylphenyl)urea
CID 111450235
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea
CID 113240160
2-(dimethylamino)-5-[(3-methylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 7230440

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea (CID 2149918) is 1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea is Cc1cccc(NC(=O)N[C@@H](C)[C@@H](c2ccccc2)[NH+]2CC[NH+](C)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea?
The InChIKey is QNPPFTBVPHBACD-RXVVDRJESA-P. The full InChI is InChI=1S/C22H30N4O/c1-17-8-7-11-20(16-17)24-22(27)23-18(2)21(19-9-5-4-6-10-19)26-14-12-25(3)13-15-26/h4-11,16,18,21H,12-15H2,1-3H3,(H2,23,24,27)/p+2/t18-,21-/m0/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea?
1-(3-methylphenyl)-3-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea has a molecular weight of 368.53 g/mol, XLogP of 0.66, 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-[(1R,2S)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-phenylpropan-2-yl]urea is sourced from PubChem (CID 2149918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).