2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid

C15H20N2O3 — CID 62825320

IUPAC2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C15H20N2O3/c18-14(11-13-5-2-1-3-6-13)17-8-4-7-16(9-10-17)12-15(19)20/h1-3,5-6H,4,7-12H2,(H,19,20)
InChIKeyGNECXLCHRCAHET-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.85
Rot. Bonds4

About 2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62825320) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62825320
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C15H20N2O3/c18-14(11-13-5-2-1-3-6-13)17-8-4-7-16(9-10-17)12-15(19)20/h1-3,5-6H,4,7-12H2,(H,19,20)
InChIKeyGNECXLCHRCAHET-UHFFFAOYSA-N
XLogP0.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
CID 62823044
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750020
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 55119191
N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
CID 110811558
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110358796
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
4-(2-phenylacetyl)piperazine-1-carboxamide
CID 21469263

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid (CID 62825320) is 2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is GNECXLCHRCAHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(11-13-5-2-1-3-6-13)17-8-4-7-16(9-10-17)12-15(19)20/h1-3,5-6H,4,7-12H2,(H,19,20).
What are the key properties of 2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 276.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62825320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).