1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea

C21H27N3O — CID 108900783

IUPAC1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESCc1cccc(CCNC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C21H27N3O/c1-17-6-5-7-18(16-17)12-13-22-21(25)23-19-8-10-20(11-9-19)24-14-3-2-4-15-24/h5-11,16H,2-4,12-15H2,1H3,(H2,22,23,25)
InChIKeyAJTROTMETZQGON-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.35
Rot. Bonds5

About 1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea

1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 108900783) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
PubChem CID108900783
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESCc1cccc(CCNC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C21H27N3O/c1-17-6-5-7-18(16-17)12-13-22-21(25)23-19-8-10-20(11-9-19)24-14-3-2-4-15-24/h5-11,16H,2-4,12-15H2,1H3,(H2,22,23,25)
InChIKeyAJTROTMETZQGON-UHFFFAOYSA-N
XLogP4.35
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108988759
1-(4-anilinophenyl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108900768
1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108898186
2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108900747
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
1-[2-(3-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991011
3-(3-methylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109034292
N'-(3-methylphenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108953051
1-[(E)-2-(3-methylphenyl)ethenyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108905514
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 112974029
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
ethyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]benzoate
CID 108900678

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea (CID 108900783) is 1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea is Cc1cccc(CCNC(=O)Nc2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is AJTROTMETZQGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17-6-5-7-18(16-17)12-13-22-21(25)23-19-8-10-20(11-9-19)24-14-3-2-4-15-24/h5-11,16H,2-4,12-15H2,1H3,(H2,22,23,25).
What are the key properties of 1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea?
1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 337.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 108900783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).