methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate

C22H21NO3 — CID 166436763

IUPACmethyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(Nc1ccc(OC)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C22H21NO3/c1-15(22(24)26-3)21(23-19-10-12-20(25-2)13-11-19)18-9-8-16-6-4-5-7-17(16)14-18/h4-14,21,23H,1H2,2-3H3
InChIKeyLAZBOVSWWIBKBV-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.73
Rot. Bonds6

About methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate

methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate (PubChem CID 166436763) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate
PubChem CID166436763
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Namemethyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(Nc1ccc(OC)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C22H21NO3/c1-15(22(24)26-3)21(23-19-10-12-20(25-2)13-11-19)18-9-8-16-6-4-5-7-17(16)14-18/h4-14,21,23H,1H2,2-3H3
InChIKeyLAZBOVSWWIBKBV-UHFFFAOYSA-N
XLogP4.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate
CID 166440554
methyl 2-[(R)-anilino-(3-methylphenyl)methyl]prop-2-enoate
CID 132560929
methyl 2-[(R)-anilino-(4-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 132560936
methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate
CID 154719271
naphthalen-2-yl 2-[(S)-(4-methoxyphenyl)-[(4-methoxyphenyl)sulfonylamino]methyl]prop-2-enoate
CID 135055280
dimethyl 2-[(R)-(4-methoxyphenyl)-naphthalen-2-ylmethyl]propanedioate
CID 134846640
methyl 2-[(R)-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(4-fluoroanilino)methyl]prop-2-enoate
CID 138965368
(2R)-2-(2-bromo-4-methoxyanilino)-1,2-dinaphthalen-2-ylethanone
CID 154714358
2-(3-chlorophenyl)-2-(4-methoxyanilino)acetic acid
CID 60991192
4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
CID 175404529
methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
methyl 2-acetamido-2-naphthalen-2-ylacetate
CID 45100878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate (CID 166436763) is methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate is C=C(C(=O)OC)C(Nc1ccc(OC)cc1)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate?
The InChIKey is LAZBOVSWWIBKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-15(22(24)26-3)21(23-19-10-12-20(25-2)13-11-19)18-9-8-16-6-4-5-7-17(16)14-18/h4-14,21,23H,1H2,2-3H3.
What are the key properties of methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate?
methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate has a molecular weight of 347.41 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate is sourced from PubChem (CID 166436763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).