3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol

C21H29N5O2 — CID 168595625

IUPAC3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NCC(O)CO)cc3n2)c(C)c1
InChIInChI=1S/C21H29N5O2/c1-5-25(6-2)16-7-8-21(15(4)9-16)26-23-19-10-14(3)18(11-20(19)24-26)22-12-17(28)13-27/h7-11,17,22,27-28H,5-6,12-13H2,1-4H3
InChIKeyUNKICNFJXIPYGI-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.65
Rot. Bonds8

About 3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol

3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol (PubChem CID 168595625) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
PubChem CID168595625
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NCC(O)CO)cc3n2)c(C)c1
InChIInChI=1S/C21H29N5O2/c1-5-25(6-2)16-7-8-21(15(4)9-16)26-23-19-10-14(3)18(11-20(19)24-26)22-12-17(28)13-27/h7-11,17,22,27-28H,5-6,12-13H2,1-4H3
InChIKeyUNKICNFJXIPYGI-UHFFFAOYSA-N
XLogP2.65
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol
CID 168639242
3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
CID 168596736
3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
CID 168595623
2,2,2-trichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17111135
2-cyano-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 168522648
N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]propanamide
CID 22778161
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
CID 3552988
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17117403
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 17111168
3-bromo-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-4-methoxybenzamide
CID 17319018
2-(2-chlorophenoxy)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]acetamide
CID 17117401

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol (CID 168595625) is 3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol is CCN(CC)c1ccc(-n2nc3cc(C)c(NCC(O)CO)cc3n2)c(C)c1.
What is the InChIKey of 3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol?
The InChIKey is UNKICNFJXIPYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-25(6-2)16-7-8-21(15(4)9-16)26-23-19-10-14(3)18(11-20(19)24-26)22-12-17(28)13-27/h7-11,17,22,27-28H,5-6,12-13H2,1-4H3.
What are the key properties of 3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol?
3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol has a molecular weight of 383.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol is sourced from PubChem (CID 168595625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).