2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid

C18H20N2O4 — CID 129398693

IUPAC2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid
SMILESCc1cc(C(=O)N[C@@H](C)c2cccnc2)cc(C)c1OCC(=O)O
InChIInChI=1S/C18H20N2O4/c1-11-7-15(8-12(2)17(11)24-10-16(21)22)18(23)20-13(3)14-5-4-6-19-9-14/h4-9,13H,10H2,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyYIIWZFKIAIEQAI-ZDUSSCGKSA-N
MW328.37 g/mol
LogP2.65
Rot. Bonds6

About 2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid

2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid (PubChem CID 129398693) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid
PubChem CID129398693
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid
SMILESCc1cc(C(=O)N[C@@H](C)c2cccnc2)cc(C)c1OCC(=O)O
InChIInChI=1S/C18H20N2O4/c1-11-7-15(8-12(2)17(11)24-10-16(21)22)18(23)20-13(3)14-5-4-6-19-9-14/h4-9,13H,10H2,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyYIIWZFKIAIEQAI-ZDUSSCGKSA-N
XLogP2.65
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 18163096
N-(1-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 51073131
4-hydrazinyl-3-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 63212800
2-[2-oxo-2-(1-pyridin-3-ylethylamino)ethoxy]acetic acid
CID 61328794
3-(1-pyridin-3-ylethylcarbamoyl)benzoic acid
CID 43523910
4-(phenoxymethyl)-N-[(1R)-1-pyridin-3-ylethyl]benzamide
CID 39952477
4-amino-3,5-dichloro-N-[(1S)-1-pyridin-3-ylethyl]benzamide
CID 82833170
4-fluoro-N-(1-pyridin-3-ylethyl)benzamide
CID 18162974
4-bromo-N-(1-pyridin-3-ylethyl)benzamide
CID 18162969
5-bromo-N-[(1R)-1-pyridin-3-ylethyl]pyridine-3-carboxamide
CID 51546891
3,4-difluoro-N-(1-pyridin-3-ylethyl)benzamide
CID 110724487
6-fluoro-N-(1-pyridin-3-ylethyl)pyridine-3-carboxamide
CID 63971799

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid (CID 129398693) is 2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid is Cc1cc(C(=O)N[C@@H](C)c2cccnc2)cc(C)c1OCC(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid?
The InChIKey is YIIWZFKIAIEQAI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11-7-15(8-12(2)17(11)24-10-16(21)22)18(23)20-13(3)14-5-4-6-19-9-14/h4-9,13H,10H2,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of 2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid?
2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid has a molecular weight of 328.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 129398693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).