N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate

C45H47N7O6 — CID 91436846

IUPACN-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate
SMILESCCc1c(C)nn(C(=O)N(C)c2cccc3c(O)c(C(=O)NCCCOc4ccc(C)cc4C)ccc23)c1C.Cc1ccc(OC(=O)c2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C31H36N4O4.C14H11N3O2/c1-7-23-21(4)33-35(22(23)5)31(38)34(6)27-11-8-10-25-24(27)13-14-26(29(25)36)30(37)32-16-9-17-39-28-15-12-19(2)18-20(28)3;1-9-2-5-11(6-3-9)19-14(18)10-4-7-12-13(8-10)16-17-15-12/h8,10-15,18,36H,7,9,16-17H2,1-6H3,(H,32,37);2-8H,1H3,(H,15,16,17)
InChIKeyMWQDTNMFCAMFMU-UHFFFAOYSA-N
MW781.91 g/mol
LogP8.33
Rot. Bonds10

About N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate

N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate (PubChem CID 91436846) has the molecular formula C45H47N7O6 and a molecular weight of 781.91 g/mol. Its IUPAC name is N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate.

Molecular Properties

Compound NameN-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate
PubChem CID91436846
Molecular FormulaC45H47N7O6
Molecular Weight781.91 g/mol
Exact Mass781.36
IUPAC NameN-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate
SMILESCCc1c(C)nn(C(=O)N(C)c2cccc3c(O)c(C(=O)NCCCOc4ccc(C)cc4C)ccc23)c1C.Cc1ccc(OC(=O)c2ccc3n[nH]nc3c2)cc1
InChIInChI=1S/C31H36N4O4.C14H11N3O2/c1-7-23-21(4)33-35(22(23)5)31(38)34(6)27-11-8-10-25-24(27)13-14-26(29(25)36)30(37)32-16-9-17-39-28-15-12-19(2)18-20(28)3;1-9-2-5-11(6-3-9)19-14(18)10-4-7-12-13(8-10)16-17-15-12/h8,10-15,18,36H,7,9,16-17H2,1-6H3,(H,32,37);2-8H,1H3,(H,15,16,17)
InChIKeyMWQDTNMFCAMFMU-UHFFFAOYSA-N
XLogP8.33
TPSA164.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.91
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(2,4-dimethylphenoxy)propylcarbamoyl]phenoxy]-N-ethyl-5-formyl-1-hydroxynaphthalene-2-carboxamide
CID 22095856
N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 22948480
3-[[6-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-5-hydroxynaphthalen-1-yl]amino]prop-2-ynoic acid
CID 20589160
N-[2-(2,4-dimethylphenoxy)ethyl]-2-hydroxybenzamide
CID 31448668
N-[(2,4-dimethylphenoxy)methyl]-1-hydroxynaphthalene-2-carboxamide
CID 54134586
2,4-dimethyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 27823691
5-[acetyl(methyl)amino]-1-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide;2,4-dimethyl-1-propoxybenzene;3-formamido-N-[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;methyl 2-[[5-[2,3-dihydroxy-4-[4-hydroxy-5-methyl-2-[[2-(4-methyl-2-pentylphenoxy)acetyl]amino]phenoxy]-6-methylphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate;phenyl 2H-benzotriazole-5-carboxylate
CID 91445778
4-cyclohexyloxy-N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 58658276
3-(diethylsulfamoyl)-N-[2-(2,4-dimethylphenoxy)ethyl]benzamide
CID 9194405
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
CID 91696288
N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide
CID 100514188

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate?
The IUPAC name of N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate (CID 91436846) is N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate.
What is the SMILES notation for N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate?
The canonical SMILES for N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate is CCc1c(C)nn(C(=O)N(C)c2cccc3c(O)c(C(=O)NCCCOc4ccc(C)cc4C)ccc23)c1C.Cc1ccc(OC(=O)c2ccc3n[nH]nc3c2)cc1.
What is the InChIKey of N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate?
The InChIKey is MWQDTNMFCAMFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4.C14H11N3O2/c1-7-23-21(4)33-35(22(23)5)31(38)34(6)27-11-8-10-25-24(27)13-14-26(29(25)36)30(37)32-16-9-17-39-28-15-12-19(2)18-20(28)3;1-9-2-5-11(6-3-9)19-14(18)10-4-7-12-13(8-10)16-17-15-12/h8,10-15,18,36H,7,9,16-17H2,1-6H3,(H,32,37);2-8H,1H3,(H,15,16,17).
What are the key properties of N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate?
N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate has a molecular weight of 781.91 g/mol, XLogP of 8.33, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(2,4-dimethylphenoxy)propylcarbamoyl]-5-hydroxynaphthalen-1-yl]-4-ethyl-N,3,5-trimethylpyrazole-1-carboxamide;(4-methylphenyl) 2H-benzotriazole-5-carboxylate is sourced from PubChem (CID 91436846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).