ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate

C25H31NO3 — CID 22218240

IUPACethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc3c(cc2OC)C(C)(C)CC=C3C(C)C)cc1
InChIInChI=1S/C25H31NO3/c1-7-29-24(27)17-8-10-18(11-9-17)26-22-14-20-19(16(2)3)12-13-25(4,5)21(20)15-23(22)28-6/h8-12,14-16,26H,7,13H2,1-6H3
InChIKeyNKAHXAYXIJHTOE-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.34
Rot. Bonds6

About ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate

ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate (PubChem CID 22218240) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate
PubChem CID22218240
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Nameethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc3c(cc2OC)C(C)(C)CC=C3C(C)C)cc1
InChIInChI=1S/C25H31NO3/c1-7-29-24(27)17-8-10-18(11-9-17)26-22-14-20-19(16(2)3)12-13-25(4,5)21(20)15-23(22)28-6/h8-12,14-16,26H,7,13H2,1-6H3
InChIKeyNKAHXAYXIJHTOE-UHFFFAOYSA-N
XLogP6.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(1-ethyl-5,5-dimethyl-8-propan-2-yl-3-propan-2-yloxy-6H-naphthalen-2-yl)amino]benzoate
CID 91435862
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
[4-(2-trimethylsilylethoxycarbonyl)phenyl] 5,5-dimethyl-8-propan-2-yl-6H-naphthalene-2-carboxylate
CID 56979766
ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 86597841
ethyl 4-[(6,7-dimethoxy-1,2-dihydroindeno[1,2-c]pyrazol-3-yl)amino]benzoate
CID 91022354
ethyl 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 19962321
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
ethyl 4-[[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate
CID 20952719
ethyl 4-[2-(5-cyano-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 18314557
ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate
CID 57413259

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate (CID 22218240) is ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2cc3c(cc2OC)C(C)(C)CC=C3C(C)C)cc1.
What is the InChIKey of ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate?
The InChIKey is NKAHXAYXIJHTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-7-29-24(27)17-8-10-18(11-9-17)26-22-14-20-19(16(2)3)12-13-25(4,5)21(20)15-23(22)28-6/h8-12,14-16,26H,7,13H2,1-6H3.
What are the key properties of ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate?
ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate has a molecular weight of 393.53 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate is sourced from PubChem (CID 22218240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).