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

C23H32N6O2 — CID 10093846

IUPAC1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2nc3ccccc3n2)cccc1N(C)C
InChIInChI=1S/C23H32N6O2/c1-4-5-8-15-24-23(30)25-22-20(28(2)3)13-9-14-21(22)31-17-10-16-29-26-18-11-6-7-12-19(18)27-29/h6-7,9,11-14H,4-5,8,10,15-17H2,1-3H3,(H2,24,25,30)
InChIKeyVLKPZPIMEYVDQR-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.28
Rot. Bonds11

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

1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea (PubChem CID 10093846) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea
PubChem CID10093846
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2nc3ccccc3n2)cccc1N(C)C
InChIInChI=1S/C23H32N6O2/c1-4-5-8-15-24-23(30)25-22-20(28(2)3)13-9-14-21(22)31-17-10-16-29-26-18-11-6-7-12-19(18)27-29/h6-7,9,11-14H,4-5,8,10,15-17H2,1-3H3,(H2,24,25,30)
InChIKeyVLKPZPIMEYVDQR-UHFFFAOYSA-N
XLogP4.28
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.28
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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Related Compounds

1-[2-[3-[4-(hydroxymethyl)-5-phenylimidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
CID 22911238
1-[2-[3-[4-(3-aminophenyl)imidazol-1-yl]propoxy]-6-methylphenyl]-3-pentylurea
CID 11743702
3-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-1-methyl-1-pentylurea
CID 10095943
1-[2-(dimethylamino)-3-(methoxymethoxy)phenyl]-3-pentylurea
CID 10470595
methyl 3-[1-[3-[2-(butylcarbamoylamino)-3-methylphenoxy]propyl]imidazol-4-yl]propanoate
CID 22911277
1-[2-(2-fluorophenoxy)ethyl]-3-pentylurea
CID 112970219
1-(2,6-diethylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883771
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2-(2,3-dimethylphenoxy)ethyl]-3-pentylurea
CID 112973846
1-(3-methylbutyl)-3-[2-methyl-6-[3-(5-methyl-4-phenylimidazol-1-yl)propoxy]phenyl]urea
CID 10478070
1-[4-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]pyrimidin-5-yl]-3-pentylurea
CID 22911278
1-(2-cyano-6-methoxyphenyl)-3-pentylurea
CID 10377977

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
The IUPAC name of 1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea (CID 10093846) is 1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(OCCCn2nc3ccccc3n2)cccc1N(C)C.
What is the InChIKey of 1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
The InChIKey is VLKPZPIMEYVDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-4-5-8-15-24-23(30)25-22-20(28(2)3)13-9-14-21(22)31-17-10-16-29-26-18-11-6-7-12-19(18)27-29/h6-7,9,11-14H,4-5,8,10,15-17H2,1-3H3,(H2,24,25,30).
What are the key properties of 1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea?
1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea has a molecular weight of 424.55 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(benzotriazol-2-yl)propoxy]-6-(dimethylamino)phenyl]-3-pentylurea is sourced from PubChem (CID 10093846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).