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

C16H24N2O2 — CID 65061746

IUPAC2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(Cc1ccccc1)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C16H24N2O2/c1-14(12-15-6-3-2-4-7-15)18-9-5-8-17(10-11-18)13-16(19)20/h2-4,6-7,14H,5,8-13H2,1H3,(H,19,20)
InChIKeyCGMWDKIEEBEQJT-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.71
Rot. Bonds5

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

2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 65061746) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID65061746
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(Cc1ccccc1)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C16H24N2O2/c1-14(12-15-6-3-2-4-7-15)18-9-5-8-17(10-11-18)13-16(19)20/h2-4,6-7,14H,5,8-13H2,1H3,(H,19,20)
InChIKeyCGMWDKIEEBEQJT-UHFFFAOYSA-N
XLogP1.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propanoic acid
CID 65055622
1-(1-phenylpropan-2-yl)piperidine
CID 11321650
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061644
1-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propan-1-one
CID 110399548
2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 113490288
1-(1-phenylpropan-2-yl)piperidine-4-carboxylic acid
CID 65053936
4-[2-[4-(1-phenylpropan-2-yl)piperazin-1-yl]ethyl]morpholine
CID 123753899
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 106758949
1-[(2R)-1-phenylpropan-2-yl]piperidin-4-ol
CID 129494382
2-[4-(1-cyclopentylethyl)-1,4-diazepan-1-yl]acetic acid
CID 65061835

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid (CID 65061746) is 2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid is CC(Cc1ccccc1)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is CGMWDKIEEBEQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-14(12-15-6-3-2-4-7-15)18-9-5-8-17(10-11-18)13-16(19)20/h2-4,6-7,14H,5,8-13H2,1H3,(H,19,20).
What are the key properties of 2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 276.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65061746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).