methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate

C22H23NO4 — CID 9239112

IUPACmethyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(CN(C)Cc2ccc(OC)cc2)c1O
InChIInChI=1S/C22H23NO4/c1-23(13-15-8-10-17(26-2)11-9-15)14-20-18-7-5-4-6-16(18)12-19(21(20)24)22(25)27-3/h4-12,24H,13-14H2,1-3H3
InChIKeyOJAGHFCXTQHMLO-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.97
Rot. Bonds6

About methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate

methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate (PubChem CID 9239112) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate
PubChem CID9239112
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namemethyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(CN(C)Cc2ccc(OC)cc2)c1O
InChIInChI=1S/C22H23NO4/c1-23(13-15-8-10-17(26-2)11-9-15)14-20-18-7-5-4-6-16(18)12-19(21(20)24)22(25)27-3/h4-12,24H,13-14H2,1-3H3
InChIKeyOJAGHFCXTQHMLO-UHFFFAOYSA-N
XLogP3.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 156612694
methyl 3-hydroxy-4-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methyl]naphthalene-2-carboxylate
CID 71844842
methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate
CID 139922575
2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 61418111
dimethyl 1-hydroxynaphthalene-2,3-dicarboxylate
CID 2752722
methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-hydroxynaphthalene-2-carboxylate
CID 17464328
N-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-N-methylmethanamine
CID 143173593
methyl 4-(2-aminonaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylate
CID 10427547
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 134791729
methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate
CID 168949593

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate (CID 9239112) is methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2c(CN(C)Cc2ccc(OC)cc2)c1O.
What is the InChIKey of methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate?
The InChIKey is OJAGHFCXTQHMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-23(13-15-8-10-17(26-2)11-9-15)14-20-18-7-5-4-6-16(18)12-19(21(20)24)22(25)27-3/h4-12,24H,13-14H2,1-3H3.
What are the key properties of methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate?
methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 9239112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).