2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid

C21H25N3O4 — CID 129008299

IUPAC2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)c2cc(Oc3ccccc3)ccn2)CC1
InChIInChI=1S/C21H25N3O4/c1-23(15-20(25)26)16-6-5-12-24(13-10-16)21(27)19-14-18(9-11-22-19)28-17-7-3-2-4-8-17/h2-4,7-9,11,14,16H,5-6,10,12-13,15H2,1H3,(H,25,26)
InChIKeyBWNQFLMDSJLIMI-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.88
Rot. Bonds6

About 2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid

2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid (PubChem CID 129008299) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid
PubChem CID129008299
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)c2cc(Oc3ccccc3)ccn2)CC1
InChIInChI=1S/C21H25N3O4/c1-23(15-20(25)26)16-6-5-12-24(13-10-16)21(27)19-14-18(9-11-22-19)28-17-7-3-2-4-8-17/h2-4,7-9,11,14,16H,5-6,10,12-13,15H2,1H3,(H,25,26)
InChIKeyBWNQFLMDSJLIMI-UHFFFAOYSA-N
XLogP2.88
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid with MolForge

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Related Compounds

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone
CID 124691951
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone
CID 124688855
2-[methyl-[1-[4-(phenoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129008282
[4-(3-aminopropoxy)piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
CID 119663527
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
CID 119650832
2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042964
[(4R)-4-(dimethylamino)azepan-1-yl]-pyridin-2-ylmethanone
CID 95710719
N-[(2-hydroxycyclopentyl)methyl]-N-methyl-4-phenoxypyridine-2-carboxamide
CID 109399798
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
CID 120655650
2-[methyl-[(4R)-1-[(2R)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399199
2-(4-phenoxypiperidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122055245
N-methyl-4-phenoxy-N-piperidin-4-ylpyridine-2-carboxamide
CID 119443292

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid (CID 129008299) is 2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid is CN(CC(=O)O)C1CCCN(C(=O)c2cc(Oc3ccccc3)ccn2)CC1.
What is the InChIKey of 2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid?
The InChIKey is BWNQFLMDSJLIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-23(15-20(25)26)16-6-5-12-24(13-10-16)21(27)19-14-18(9-11-22-19)28-17-7-3-2-4-8-17/h2-4,7-9,11,14,16H,5-6,10,12-13,15H2,1H3,(H,25,26).
What are the key properties of 2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid?
2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid has a molecular weight of 383.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(4-phenoxypyridine-2-carbonyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129008299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).