1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea

C24H30N4O — CID 22393370

IUPAC1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea
SMILESCc1ccc(CC2CCN(CCCNC(=O)Nc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C24H30N4O/c1-19-6-8-20(9-7-19)16-21-10-14-28(15-11-21)13-3-12-26-24(29)27-23-5-2-4-22(17-23)18-25/h2,4-9,17,21H,3,10-16H2,1H3,(H2,26,27,29)
InChIKeyMWXMIUQKKOBQAH-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.33
Rot. Bonds7

About 1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea

1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea (PubChem CID 22393370) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea
PubChem CID22393370
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea
SMILESCc1ccc(CC2CCN(CCCNC(=O)Nc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C24H30N4O/c1-19-6-8-20(9-7-19)16-21-10-14-28(15-11-21)13-3-12-26-24(29)27-23-5-2-4-22(17-23)18-25/h2,4-9,17,21H,3,10-16H2,1H3,(H2,26,27,29)
InChIKeyMWXMIUQKKOBQAH-UHFFFAOYSA-N
XLogP4.33
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.33
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

3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
1,1-Dibenzyl-3-(M-tolyl)urea
CID 3404984
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide
CID 11178122
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-phenylurea
CID 24768227
1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831055
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea
CID 10114686
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,4-difluorophenyl)urea
CID 10204151
N-(2,5-dimethylphenyl)-N'-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 22430388
1,1-Dibenzyl-3-(2,5-xylyl)urea
CID 311086
1-(3-Fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3218129
1-(3,3-Diphenyl-allyl)-3-m-tolyl-urea
CID 44265928
1-(1-Benzylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 3848011

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea (CID 22393370) is 1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea is Cc1ccc(CC2CCN(CCCNC(=O)Nc3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea?
The InChIKey is MWXMIUQKKOBQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-19-6-8-20(9-7-19)16-21-10-14-28(15-11-21)13-3-12-26-24(29)27-23-5-2-4-22(17-23)18-25/h2,4-9,17,21H,3,10-16H2,1H3,(H2,26,27,29).
What are the key properties of 1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea?
1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea has a molecular weight of 390.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[3-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propyl]urea is sourced from PubChem (CID 22393370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).