2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid

C15H22N2O2 — CID 114087291

IUPAC2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid
SMILESCC1CN(C)CCCN1C(C(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O2/c1-12-11-16(2)9-6-10-17(12)14(15(18)19)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,18,19)
InChIKeyFNAVPJCSVONWCK-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.84
Rot. Bonds3

About 2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid

2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid (PubChem CID 114087291) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid
PubChem CID114087291
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid
SMILESCC1CN(C)CCCN1C(C(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O2/c1-12-11-16(2)9-6-10-17(12)14(15(18)19)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,18,19)
InChIKeyFNAVPJCSVONWCK-UHFFFAOYSA-N
XLogP1.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2R)-2-methylpiperidin-1-yl]-2-phenylacetic acid
CID 1091381
2-(2,4-dimethylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetic acid
CID 83978717
2-(2,4-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 83977943
2-(3-methylmorpholin-4-yl)-2-phenylacetic acid
CID 43542338
(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71614177
2-(4-chlorophenyl)-2-(2-methylpiperidin-1-yl)acetic acid
CID 82345110
2-phenyl-2-(2,3,5-trimethylpiperidin-1-yl)acetic acid
CID 114593984
(2R)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-2-phenylethanone
CID 103814599
(2R)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylacetic acid
CID 11172721
2-(4-methylpiperidin-1-yl)-2-phenylacetic acid chloride
CID 53350421
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
2-(2-methylpiperidin-1-yl)-2-(3-propan-2-yloxyphenyl)acetic acid
CID 84751470

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid?
The IUPAC name of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid (CID 114087291) is 2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid.
What is the SMILES notation for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid?
The canonical SMILES for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid is CC1CN(C)CCCN1C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid?
The InChIKey is FNAVPJCSVONWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12-11-16(2)9-6-10-17(12)14(15(18)19)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,18,19).
What are the key properties of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid?
2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid has a molecular weight of 262.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid is sourced from PubChem (CID 114087291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).