1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea

C25H34N6O2 — CID 10253246

IUPAC1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2ncc(-c3ccccc3)n2)cccc1N(C)C
InChIInChI=1S/C25H34N6O2/c1-4-5-9-16-26-25(32)28-24-22(30(2)3)14-10-15-23(24)33-18-11-17-31-27-19-21(29-31)20-12-7-6-8-13-20/h6-8,10,12-15,19H,4-5,9,11,16-18H2,1-3H3,(H2,26,28,32)
InChIKeyIJCSMICAOAEMOB-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.79
Rot. Bonds12

About 1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea

1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea (PubChem CID 10253246) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea
PubChem CID10253246
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2ncc(-c3ccccc3)n2)cccc1N(C)C
InChIInChI=1S/C25H34N6O2/c1-4-5-9-16-26-25(32)28-24-22(30(2)3)14-10-15-23(24)33-18-11-17-31-27-19-21(29-31)20-12-7-6-8-13-20/h6-8,10,12-15,19H,4-5,9,11,16-18H2,1-3H3,(H2,26,28,32)
InChIKeyIJCSMICAOAEMOB-UHFFFAOYSA-N
XLogP4.79
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea (CID 10253246) is 1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(OCCCn2ncc(-c3ccccc3)n2)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea?
The InChIKey is IJCSMICAOAEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-4-5-9-16-26-25(32)28-24-22(30(2)3)14-10-15-23(24)33-18-11-17-31-27-19-21(29-31)20-12-7-6-8-13-20/h6-8,10,12-15,19H,4-5,9,11,16-18H2,1-3H3,(H2,26,28,32).
What are the key properties of 1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea?
1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea has a molecular weight of 450.59 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10253246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).