1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

C22H30N4O2 — CID 14883414

IUPAC1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESNc1cccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C22H30N4O2/c23-19-8-5-9-20(16-19)25-22(27)24-11-6-14-28-21-10-4-7-18(15-21)17-26-12-2-1-3-13-26/h4-5,7-10,15-16H,1-3,6,11-14,17,23H2,(H2,24,25,27)
InChIKeyCALTUROEFHQVRN-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.85
Rot. Bonds8

About 1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 14883414) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
PubChem CID14883414
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESNc1cccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C22H30N4O2/c23-19-8-5-9-20(16-19)25-22(27)24-11-6-14-28-21-10-4-7-18(15-21)17-26-12-2-1-3-13-26/h4-5,7-10,15-16H,1-3,6,11-14,17,23H2,(H2,24,25,27)
InChIKeyCALTUROEFHQVRN-UHFFFAOYSA-N
XLogP3.85
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 14883414) is 1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is Nc1cccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is CALTUROEFHQVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c23-19-8-5-9-20(16-19)25-22(27)24-11-6-14-28-21-10-4-7-18(15-21)17-26-12-2-1-3-13-26/h4-5,7-10,15-16H,1-3,6,11-14,17,23H2,(H2,24,25,27).
What are the key properties of 1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea has a molecular weight of 382.51 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 14883414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).