[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate

C25H27NO4 — CID 68879355

IUPAC[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate
SMILESCN(CCc1ccc(OC(=O)c2cccc3ccccc23)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H27NO4/c1-25(2,3)30-24(28)26(4)17-16-18-12-14-20(15-13-18)29-23(27)22-11-7-9-19-8-5-6-10-21(19)22/h5-15H,16-17H2,1-4H3
InChIKeyWZLFIPQXYBIACU-UHFFFAOYSA-N
MW405.49 g/mol
LogP5.47
Rot. Bonds5

About [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate

[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate (PubChem CID 68879355) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate
PubChem CID68879355
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate
SMILESCN(CCc1ccc(OC(=O)c2cccc3ccccc23)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H27NO4/c1-25(2,3)30-24(28)26(4)17-16-18-12-14-20(15-13-18)29-23(27)22-11-7-9-19-8-5-6-10-21(19)22/h5-15H,16-17H2,1-4H3
InChIKeyWZLFIPQXYBIACU-UHFFFAOYSA-N
XLogP5.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[2-[4-(3-methylphenoxy)phenyl]ethyl]carbamate
CID 67952576
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
tert-butyl N-[2-(4-isocyanatophenyl)ethyl]-N-methylcarbamate
CID 58108870
1-[4-(2-methoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
CID 67439811
tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate
CID 91391747
tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate
CID 67775169
tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate
CID 122153154
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957

Frequently Asked Questions

What is the IUPAC name of [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate (CID 68879355) is [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate is CN(CCc1ccc(OC(=O)c2cccc3ccccc23)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is WZLFIPQXYBIACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-25(2,3)30-24(28)26(4)17-16-18-12-14-20(15-13-18)29-23(27)22-11-7-9-19-8-5-6-10-21(19)22/h5-15H,16-17H2,1-4H3.
What are the key properties of [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate?
[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 68879355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).