1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea

C25H32N4O2 — CID 1065200

IUPAC1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)N3CCCC3)c2)c(C)c1
InChIInChI=1S/C25H32N4O2/c1-18-8-10-22(19(2)16-18)27-25(31)26-20-9-11-23(28-12-4-3-5-13-28)21(17-20)24(30)29-14-6-7-15-29/h8-11,16-17H,3-7,12-15H2,1-2H3,(H2,26,27,31)
InChIKeyDCXDWUFTWJEGML-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.17
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea

1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 1065200) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID1065200
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)N3CCCC3)c2)c(C)c1
InChIInChI=1S/C25H32N4O2/c1-18-8-10-22(19(2)16-18)27-25(31)26-20-9-11-23(28-12-4-3-5-13-28)21(17-20)24(30)29-14-6-7-15-29/h8-11,16-17H,3-7,12-15H2,1-2H3,(H2,26,27,31)
InChIKeyDCXDWUFTWJEGML-UHFFFAOYSA-N
XLogP5.17
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,4-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4544278
1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064177
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 1065193
2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326600
ethyl 4-[[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
CID 1065179
1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 1064185
1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064188
2,2-dichloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]acetamide
CID 1063786
1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 5140990
ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 1065398
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42660816
1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 42751582

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea (CID 1065200) is 1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)N3CCCC3)c2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is DCXDWUFTWJEGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-18-8-10-22(19(2)16-18)27-25(31)26-20-9-11-23(28-12-4-3-5-13-28)21(17-20)24(30)29-14-6-7-15-29/h8-11,16-17H,3-7,12-15H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea?
1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 420.56 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 1065200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).