1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea

C22H30N4O — CID 15989491

IUPAC1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCc1cccc(C)c1NC(=O)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H30N4O/c1-18-8-6-9-19(2)21(18)24-22(27)23-12-7-13-25-14-16-26(17-15-25)20-10-4-3-5-11-20/h3-6,8-11H,7,12-17H2,1-2H3,(H2,23,24,27)
InChIKeyANTXFNCHEORDAV-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.64
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea

1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea (PubChem CID 15989491) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
PubChem CID15989491
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCc1cccc(C)c1NC(=O)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H30N4O/c1-18-8-6-9-19(2)21(18)24-22(27)23-12-7-13-25-14-16-26(17-15-25)20-10-4-3-5-11-20/h3-6,8-11H,7,12-17H2,1-2H3,(H2,23,24,27)
InChIKeyANTXFNCHEORDAV-UHFFFAOYSA-N
XLogP3.64
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 305607
Nevanimibe
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Recainam
CID 53084
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CID 4064342
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1,1-Dibenzyl-3-(M-tolyl)urea
CID 3404984
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-methylphenyl)urea
CID 4996665
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-phenylurea
CID 24768227
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-fluorophenyl)urea
CID 24768228
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-naphthalen-1-ylurea
CID 24768230

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea (CID 15989491) is 1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea is Cc1cccc(C)c1NC(=O)NCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The InChIKey is ANTXFNCHEORDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-18-8-6-9-19(2)21(18)24-22(27)23-12-7-13-25-14-16-26(17-15-25)20-10-4-3-5-11-20/h3-6,8-11H,7,12-17H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea has a molecular weight of 366.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 15989491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).