1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea

C25H38N4O2 — CID 10477575

IUPAC1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCNCCc2ccccc2)cccc1N(C)C
InChIInChI=1S/C25H38N4O2/c1-4-5-9-18-27-25(30)28-24-22(29(2)3)14-10-15-23(24)31-20-11-17-26-19-16-21-12-7-6-8-13-21/h6-8,10,12-15,26H,4-5,9,11,16-20H2,1-3H3,(H2,27,28,30)
InChIKeyOCJBFQGTZBBHON-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.67
Rot. Bonds14

About 1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea

1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea (PubChem CID 10477575) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea
PubChem CID10477575
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCNCCc2ccccc2)cccc1N(C)C
InChIInChI=1S/C25H38N4O2/c1-4-5-9-18-27-25(30)28-24-22(29(2)3)14-10-15-23(24)31-20-11-17-26-19-16-21-12-7-6-8-13-21/h6-8,10,12-15,26H,4-5,9,11,16-20H2,1-3H3,(H2,27,28,30)
InChIKeyOCJBFQGTZBBHON-UHFFFAOYSA-N
XLogP4.67
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea (CID 10477575) is 1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(OCCCNCCc2ccccc2)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea?
The InChIKey is OCJBFQGTZBBHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-4-5-9-18-27-25(30)28-24-22(29(2)3)14-10-15-23(24)31-20-11-17-26-19-16-21-12-7-6-8-13-21/h6-8,10,12-15,26H,4-5,9,11,16-20H2,1-3H3,(H2,27,28,30).
What are the key properties of 1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea?
1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea has a molecular weight of 426.61 g/mol, XLogP of 4.67, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-[3-(2-phenylethylamino)propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10477575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).