3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid

C16H22N2O5 — CID 138029125

IUPAC3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CCNC(=O)C1CN(C)CCO1
InChIInChI=1S/C16H22N2O5/c1-18-7-8-23-14(10-18)15(19)17-6-5-11-3-4-12(16(20)21)9-13(11)22-2/h3-4,9,14H,5-8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyKBKMSSOSXCRXSK-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.38
Rot. Bonds6

About 3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid

3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 138029125) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID138029125
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CCNC(=O)C1CN(C)CCO1
InChIInChI=1S/C16H22N2O5/c1-18-7-8-23-14(10-18)15(19)17-6-5-11-3-4-12(16(20)21)9-13(11)22-2/h3-4,9,14H,5-8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyKBKMSSOSXCRXSK-UHFFFAOYSA-N
XLogP0.38
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(4-hydroxycyclohexanecarbonyl)amino]ethyl]-3-methoxybenzoic acid
CID 138029124
methyl 2-[(4-methylmorpholine-2-carbonyl)amino]acetate
CID 123485121
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-4-methylmorpholine-2-carboxamide
CID 122145185
N-[2-(2-methoxy-4,5-dimethylphenyl)ethyl]oxolane-2-carboxamide
CID 110788043
N-(3-hydroxy-3-phenylpropyl)-4-methylmorpholine-2-carboxamide
CID 111719911
N-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]oxolane-2-carboxamide
CID 110789647
(2S)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]morpholine-2-carboxamide
CID 95851733
N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]oxolane-2-carboxamide
CID 110789686
1-[2-(2-methoxy-4-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123971
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4-methylmorpholine-2-carboxamide
CID 154779710
(2S)-4-(2-ethylpyrazole-3-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]morpholine-2-carboxamide
CID 92632863
(2R)-4-methyl-N-[[2-[[(2S)-4-methylmorpholine-2-carbonyl]amino]-4-pyridinyl]methyl]morpholine-2-carboxamide
CID 97353215

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid (CID 138029125) is 3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid is COc1cc(C(=O)O)ccc1CCNC(=O)C1CN(C)CCO1.
What is the InChIKey of 3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is KBKMSSOSXCRXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-18-7-8-23-14(10-18)15(19)17-6-5-11-3-4-12(16(20)21)9-13(11)22-2/h3-4,9,14H,5-8,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid?
3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-[(4-methylmorpholine-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 138029125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).