1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea

C22H30N4O2 — CID 2818389

IUPAC1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea
SMILESO=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C22H30N4O2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28)
InChIKeyKTVATEBHFLZLCI-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.55
Rot. Bonds11

About 1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea

1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea (PubChem CID 2818389) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea
PubChem CID2818389
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea
SMILESO=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C22H30N4O2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28)
InChIKeyKTVATEBHFLZLCI-UHFFFAOYSA-N
XLogP3.55
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea?
The IUPAC name of 1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea (CID 2818389) is 1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea.
What is the SMILES notation for 1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea?
The canonical SMILES for 1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea is O=C(NCCCCCCNC(=O)NCc1ccccc1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea?
The InChIKey is KTVATEBHFLZLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c27-21(25-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(28)26-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea?
1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea has a molecular weight of 382.51 g/mol, XLogP of 3.55, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[6-(benzylcarbamoylamino)hexyl]urea is sourced from PubChem (CID 2818389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).