[4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate

C29H27N3O4 — CID 3833210

IUPAC[4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
SMILESCOc1cc(C=NNC(=O)CNc2c(C)cccc2C)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C29H27N3O4/c1-19-8-6-9-20(2)28(19)30-18-27(33)32-31-17-21-14-15-25(26(16-21)35-3)36-29(34)24-13-7-11-22-10-4-5-12-23(22)24/h4-17,30H,18H2,1-3H3,(H,32,33)
InChIKeyOGSKXHGPRHVYMO-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.25
Rot. Bonds8

About [4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate

[4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate (PubChem CID 3833210) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is [4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
PubChem CID3833210
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name[4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
SMILESCOc1cc(C=NNC(=O)CNc2c(C)cccc2C)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C29H27N3O4/c1-19-8-6-9-20(2)28(19)30-18-27(33)32-31-17-21-14-15-25(26(16-21)35-3)36-29(34)24-13-7-11-22-10-4-5-12-23(22)24/h4-17,30H,18H2,1-3H3,(H,32,33)
InChIKeyOGSKXHGPRHVYMO-UHFFFAOYSA-N
XLogP5.25
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylanilino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3726528
[2-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6872498
[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3779097
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 41145133
[5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 1208795
[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3948345
[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4110077
[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3326632
[2-methoxy-4-[[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3649631
2-(2,6-dimethylanilino)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 7256123
N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 3874837
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate (CID 3833210) is [4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate is COc1cc(C=NNC(=O)CNc2c(C)cccc2C)ccc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of [4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The InChIKey is OGSKXHGPRHVYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-19-8-6-9-20(2)28(19)30-18-27(33)32-31-17-21-14-15-25(26(16-21)35-3)36-29(34)24-13-7-11-22-10-4-5-12-23(22)24/h4-17,30H,18H2,1-3H3,(H,32,33).
What are the key properties of [4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
[4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 3833210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).