2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid

C19H28N2O4 — CID 129324829

IUPAC2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C19H28N2O4/c1-16(22)21(15-19(23)24)17-7-5-11-20(13-10-17)12-6-14-25-18-8-3-2-4-9-18/h2-4,8-9,17H,5-7,10-15H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeySDGWJEZLPPPGIL-QGZVFWFLSA-N
MW348.44 g/mol
LogP2.24
Rot. Bonds8

About 2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid (PubChem CID 129324829) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid
PubChem CID129324829
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C19H28N2O4/c1-16(22)21(15-19(23)24)17-7-5-11-20(13-10-17)12-6-14-25-18-8-3-2-4-9-18/h2-4,8-9,17H,5-7,10-15H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeySDGWJEZLPPPGIL-QGZVFWFLSA-N
XLogP2.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one
CID 57169720
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310
N,N-dimethyl-2-[1-(3-phenoxypropyl)piperidin-4-yl]ethanamine
CID 19085410
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
2-[3-[(3R)-1-(3-phenoxypropyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126431729
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid (CID 129324829) is 2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@@H]1CCCN(CCCOc2ccccc2)CC1.
What is the InChIKey of 2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid?
The InChIKey is SDGWJEZLPPPGIL-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-16(22)21(15-19(23)24)17-7-5-11-20(13-10-17)12-6-14-25-18-8-3-2-4-9-18/h2-4,8-9,17H,5-7,10-15H2,1H3,(H,23,24)/t17-/m1/s1.
What are the key properties of 2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid has a molecular weight of 348.44 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4R)-1-(3-phenoxypropyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129324829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).