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

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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).