N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide

C37H43N5O4 — CID 20732959

IUPACN-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide
SMILESCCCCCCCCCCCCN(C(=O)n1nc2ccccc2n1)c1cccc2c(O)c(C(=O)Nc3ccccc3OC)ccc12
InChIInChI=1S/C37H43N5O4/c1-3-4-5-6-7-8-9-10-11-16-26-41(37(45)42-39-30-19-12-13-20-31(30)40-42)33-22-17-18-28-27(33)24-25-29(35(28)43)36(44)38-32-21-14-15-23-34(32)46-2/h12-15,17-25,43H,3-11,16,26H2,1-2H3,(H,38,44)
InChIKeyWEKYUMSAUZFXGD-UHFFFAOYSA-N
MW621.78 g/mol
LogP8.95
Rot. Bonds15

About N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide

N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide (PubChem CID 20732959) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide.

Molecular Properties

Compound NameN-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide
PubChem CID20732959
Molecular FormulaC37H43N5O4
Molecular Weight621.78 g/mol
Exact Mass621.33
IUPAC NameN-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide
SMILESCCCCCCCCCCCCN(C(=O)n1nc2ccccc2n1)c1cccc2c(O)c(C(=O)Nc3ccccc3OC)ccc12
InChIInChI=1S/C37H43N5O4/c1-3-4-5-6-7-8-9-10-11-16-26-41(37(45)42-39-30-19-12-13-20-31(30)40-42)33-22-17-18-28-27(33)24-25-29(35(28)43)36(44)38-32-21-14-15-23-34(32)46-2/h12-15,17-25,43H,3-11,16,26H2,1-2H3,(H,38,44)
InChIKeyWEKYUMSAUZFXGD-UHFFFAOYSA-N
XLogP8.95
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate
CID 20818399
3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid
CID 20818377
5-[acetyl(tetradecyl)amino]-1-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 22962195
2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid
CID 20818355
1-hexyl-3-(2-methoxyphenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42713559
1-butyl-4-hydroxy-N-(2-methoxyphenyl)-2-oxoquinoline-3-carboxamide
CID 54676325
2-[hexyl(propyl)amino]-N-(2-methoxyphenyl)acetamide
CID 78820994
3-methoxy-N-(2-methoxyphenyl)quinoline-4-carboxamide
CID 110859914
1-N-naphthalen-1-yl-2-N,2-N-dipentylbenzene-1,2-dicarboxamide
CID 2827367
4-hexoxy-N-(2-methoxyphenyl)benzamide
CID 4933658
2-butoxy-4-methoxy-N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 69361719
2-[(2-methoxyphenyl)carbamoyl]benzoic acid
CID 762850

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide?
The IUPAC name of N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide (CID 20732959) is N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide.
What is the SMILES notation for N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide?
The canonical SMILES for N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide is CCCCCCCCCCCCN(C(=O)n1nc2ccccc2n1)c1cccc2c(O)c(C(=O)Nc3ccccc3OC)ccc12.
What is the InChIKey of N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide?
The InChIKey is WEKYUMSAUZFXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-3-4-5-6-7-8-9-10-11-16-26-41(37(45)42-39-30-19-12-13-20-31(30)40-42)33-22-17-18-28-27(33)24-25-29(35(28)43)36(44)38-32-21-14-15-23-34(32)46-2/h12-15,17-25,43H,3-11,16,26H2,1-2H3,(H,38,44).
What are the key properties of N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide?
N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide has a molecular weight of 621.78 g/mol, XLogP of 8.95, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide is sourced from PubChem (CID 20732959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).