3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid

C24H31N3O4 — CID 70872636

IUPAC3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid
SMILESCCN(c1cc(C(=O)O)cc(-c2ccc(CN3CCOCC3)nc2)c1)C1CCOCC1
InChIInChI=1S/C24H31N3O4/c1-2-27(22-5-9-30-10-6-22)23-14-19(13-20(15-23)24(28)29)18-3-4-21(25-16-18)17-26-7-11-31-12-8-26/h3-4,13-16,22H,2,5-12,17H2,1H3,(H,28,29)
InChIKeySIVUVBVAIRKLMH-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.28
Rot. Bonds7

About 3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid

3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid (PubChem CID 70872636) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid
PubChem CID70872636
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid
SMILESCCN(c1cc(C(=O)O)cc(-c2ccc(CN3CCOCC3)nc2)c1)C1CCOCC1
InChIInChI=1S/C24H31N3O4/c1-2-27(22-5-9-30-10-6-22)23-14-19(13-20(15-23)24(28)29)18-3-4-21(25-16-18)17-26-7-11-31-12-8-26/h3-4,13-16,22H,2,5-12,17H2,1H3,(H,28,29)
InChIKeySIVUVBVAIRKLMH-UHFFFAOYSA-N
XLogP3.28
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid with MolForge

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]formamide;N-[2,3-dimethyl-5-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-ethyloxan-4-amine
CID 144610763
N-[(1-cyclononyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-2-methyl-3-[methyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
CID 129101978
methyl 6-(chloromethyl)pyridine-3-carboxylate;6-(morpholin-4-ylmethyl)pyridine-3-carboxylic acid
CID 162171346
3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propan-2-yl-1H-pyridin-3-yl)methyl]benzamide;methyl 3-[ethyl(oxan-4-yl)amino]-5-[6-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-2-methylbenzoate
CID 158160766
3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid
CID 68908757
N,4-dimethyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]aniline
CID 143943044
lithium 6-(morpholin-4-ylmethyl)pyridine-3-carboxylate
CID 118364714
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-[(3-oxomorpholin-4-yl)methyl]-3-pyridinyl]benzamide
CID 139513509
N-methyl-N-(oxan-4-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 25279804
4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid
CID 22217980
6-[methyl(oxan-4-yl)amino]pyridine-3-carboxylic acid
CID 43611328
1-(5-tert-butyl-2-methylphenyl)-1-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 70135344

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid (CID 70872636) is 3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid is CCN(c1cc(C(=O)O)cc(-c2ccc(CN3CCOCC3)nc2)c1)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid?
The InChIKey is SIVUVBVAIRKLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-2-27(22-5-9-30-10-6-22)23-14-19(13-20(15-23)24(28)29)18-3-4-21(25-16-18)17-26-7-11-31-12-8-26/h3-4,13-16,22H,2,5-12,17H2,1H3,(H,28,29).
What are the key properties of 3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid?
3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid has a molecular weight of 425.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-yl)amino]-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 70872636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).