1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea

C22H29N3O — CID 53250149

IUPAC1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea
SMILESCCCCc1ccc(NC(=O)Nc2ccc(C3CCNC3)cc2)c(C)c1
InChIInChI=1S/C22H29N3O/c1-3-4-5-17-6-11-21(16(2)14-17)25-22(26)24-20-9-7-18(8-10-20)19-12-13-23-15-19/h6-11,14,19,23H,3-5,12-13,15H2,1-2H3,(H2,24,25,26)
InChIKeyVCARLUCRXTWZAH-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.06
Rot. Bonds6

About 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea

1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea (PubChem CID 53250149) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea
PubChem CID53250149
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea
SMILESCCCCc1ccc(NC(=O)Nc2ccc(C3CCNC3)cc2)c(C)c1
InChIInChI=1S/C22H29N3O/c1-3-4-5-17-6-11-21(16(2)14-17)25-22(26)24-20-9-7-18(8-10-20)19-12-13-23-15-19/h6-11,14,19,23H,3-5,12-13,15H2,1-2H3,(H2,24,25,26)
InChIKeyVCARLUCRXTWZAH-UHFFFAOYSA-N
XLogP5.06
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
The IUPAC name of 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea (CID 53250149) is 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea.
What is the SMILES notation for 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
The canonical SMILES for 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea is CCCCc1ccc(NC(=O)Nc2ccc(C3CCNC3)cc2)c(C)c1.
What is the InChIKey of 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
The InChIKey is VCARLUCRXTWZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-3-4-5-17-6-11-21(16(2)14-17)25-22(26)24-20-9-7-18(8-10-20)19-12-13-23-15-19/h6-11,14,19,23H,3-5,12-13,15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea has a molecular weight of 351.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-2-methylphenyl)-3-(4-pyrrolidin-3-ylphenyl)urea is sourced from PubChem (CID 53250149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).