3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid

C18H20ClNO5 — CID 17059633

IUPAC3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
SMILESCCOc1c(Cl)cc(CNc2cc(C(=O)O)ccc2OC)cc1OC
InChIInChI=1S/C18H20ClNO5/c1-4-25-17-13(19)7-11(8-16(17)24-3)10-20-14-9-12(18(21)22)5-6-15(14)23-2/h5-9,20H,4,10H2,1-3H3,(H,21,22)
InChIKeySHKCPHSTKBIRCU-UHFFFAOYSA-N
MW365.81 g/mol
LogP4.07
Rot. Bonds8

About 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid

3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid (PubChem CID 17059633) has the molecular formula C18H20ClNO5 and a molecular weight of 365.81 g/mol. Its IUPAC name is 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
PubChem CID17059633
Molecular FormulaC18H20ClNO5
Molecular Weight365.81 g/mol
Exact Mass365.10
IUPAC Name3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
SMILESCCOc1c(Cl)cc(CNc2cc(C(=O)O)ccc2OC)cc1OC
InChIInChI=1S/C18H20ClNO5/c1-4-25-17-13(19)7-11(8-16(17)24-3)10-20-14-9-12(18(21)22)5-6-15(14)23-2/h5-9,20H,4,10H2,1-3H3,(H,21,22)
InChIKeySHKCPHSTKBIRCU-UHFFFAOYSA-N
XLogP4.07
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059635
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059427
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717186
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 122047842
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059428
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(phenylcarbamoylamino)benzamide
CID 55949411
3-[[4-(diethylamino)phenyl]methylamino]-4-methoxybenzoic acid
CID 17058715

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid (CID 17059633) is 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid is CCOc1c(Cl)cc(CNc2cc(C(=O)O)ccc2OC)cc1OC.
What is the InChIKey of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid?
The InChIKey is SHKCPHSTKBIRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5/c1-4-25-17-13(19)7-11(8-16(17)24-3)10-20-14-9-12(18(21)22)5-6-15(14)23-2/h5-9,20H,4,10H2,1-3H3,(H,21,22).
What are the key properties of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid?
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid has a molecular weight of 365.81 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17059633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).