1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea

C23H32N4O2 — CID 3576105

IUPAC1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCC)cc2)cc1
InChIInChI=1S/C23H32N4O2/c1-3-5-15-24-22(28)26-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)27-23(29)25-16-6-4-2/h7-14H,3-6,15-17H2,1-2H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyYJKHKWZTQFMCKD-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.12
Rot. Bonds10

About 1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea

1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea (PubChem CID 3576105) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea
PubChem CID3576105
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCC)cc2)cc1
InChIInChI=1S/C23H32N4O2/c1-3-5-15-24-22(28)26-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)27-23(29)25-16-6-4-2/h7-14H,3-6,15-17H2,1-2H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyYJKHKWZTQFMCKD-UHFFFAOYSA-N
XLogP5.12
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea?
The IUPAC name of 1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea (CID 3576105) is 1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea is CCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCC)cc2)cc1.
What is the InChIKey of 1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea?
The InChIKey is YJKHKWZTQFMCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-5-15-24-22(28)26-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)27-23(29)25-16-6-4-2/h7-14H,3-6,15-17H2,1-2H3,(H2,24,26,28)(H2,25,27,29).
What are the key properties of 1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea?
1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea has a molecular weight of 396.54 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[[4-(butylcarbamoylamino)phenyl]methyl]phenyl]urea is sourced from PubChem (CID 3576105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).