ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate

C20H24ClNO4 — CID 66542035

IUPACethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(OCC)c(OCC)cc2Cl)cc1
InChIInChI=1S/C20H24ClNO4/c1-4-24-18-11-15(17(21)12-19(18)25-5-2)13-22-16-9-7-14(8-10-16)20(23)26-6-3/h7-12,22H,4-6,13H2,1-3H3
InChIKeyWQQWKCJHEDKMJZ-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.93
Rot. Bonds9

About ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate

ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate (PubChem CID 66542035) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate
PubChem CID66542035
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Nameethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2cc(OCC)c(OCC)cc2Cl)cc1
InChIInChI=1S/C20H24ClNO4/c1-4-24-18-11-15(17(21)12-19(18)25-5-2)13-22-16-9-7-14(8-10-16)20(23)26-6-3/h7-12,22H,4-6,13H2,1-3H3
InChIKeyWQQWKCJHEDKMJZ-UHFFFAOYSA-N
XLogP4.93
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
N-[4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]phenyl]acetamide
CID 66541994
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
ethyl 4-[(3-chloro-2-hydroxyphenyl)methylamino]benzoate
CID 115951048
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
N-[4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]acetamide
CID 66540513
4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]benzenesulfonamide
CID 66542237
N-[4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]acetamide
CID 66542397
4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 66540688
4-bromo-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]aniline
CID 66541758
ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate (CID 66542035) is ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2cc(OCC)c(OCC)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate?
The InChIKey is WQQWKCJHEDKMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO4/c1-4-24-18-11-15(17(21)12-19(18)25-5-2)13-22-16-9-7-14(8-10-16)20(23)26-6-3/h7-12,22H,4-6,13H2,1-3H3.
What are the key properties of ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate?
ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate has a molecular weight of 377.87 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-4,5-diethoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 66542035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).