methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate

C18H19NO4 — CID 18987509

IUPACmethyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H19NO4/c1-22-17(20)15-7-3-13(4-8-15)11-19-12-14-5-9-16(10-6-14)18(21)23-2/h3-10,19H,11-12H2,1-2H3
InChIKeyZSLSMPZYDVBLOK-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.55
Rot. Bonds6

About methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate

methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate (PubChem CID 18987509) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate
PubChem CID18987509
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namemethyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C18H19NO4/c1-22-17(20)15-7-3-13(4-8-15)11-19-12-14-5-9-16(10-6-14)18(21)23-2/h3-10,19H,11-12H2,1-2H3
InChIKeyZSLSMPZYDVBLOK-UHFFFAOYSA-N
XLogP2.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(aminomethyl)benzoate
CID 571728
2-benzamidoethyl Benzoate
CID 5131781
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid
CID 1479997
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
tert-Butyl 4-(aminomethyl)benzoate
CID 14514888
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
Ethyl 4-(aminomethyl)benzoate
CID 436161
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
Methyl 4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]benzoate
CID 2538196
Methyl4-{[(adamantan-1-yl)formamido]methyl}benzoate
CID 4472628

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate (CID 18987509) is methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate?
The InChIKey is ZSLSMPZYDVBLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-17(20)15-7-3-13(4-8-15)11-19-12-14-5-9-16(10-6-14)18(21)23-2/h3-10,19H,11-12H2,1-2H3.
What are the key properties of methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate?
methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate has a molecular weight of 313.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-methoxycarbonylphenyl)methylamino]methyl]benzoate is sourced from PubChem (CID 18987509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).