2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid

C15H22N2O2 — CID 119137919

IUPAC2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
SMILESCC1CN(Cc2ccccc2)CCCN1CC(=O)O
InChIInChI=1S/C15H22N2O2/c1-13-10-16(11-14-6-3-2-4-7-14)8-5-9-17(13)12-15(18)19/h2-4,6-7,13H,5,8-12H2,1H3,(H,18,19)
InChIKeyDEZYLFVXBRLIJJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.67
Rot. Bonds4

About 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid

2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid (PubChem CID 119137919) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
PubChem CID119137919
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
SMILESCC1CN(Cc2ccccc2)CCCN1CC(=O)O
InChIInChI=1S/C15H22N2O2/c1-13-10-16(11-14-6-3-2-4-7-14)8-5-9-17(13)12-15(18)19/h2-4,6-7,13H,5,8-12H2,1H3,(H,18,19)
InChIKeyDEZYLFVXBRLIJJ-UHFFFAOYSA-N
XLogP1.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol
CID 95635546
ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309568
2-[(2R)-2-methyl-4-[[3-phenyl-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 118519522
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
CID 126826712
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95635280
1-benzyl-3-methylpiperidine
CID 2794856

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid (CID 119137919) is 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid is CC1CN(Cc2ccccc2)CCCN1CC(=O)O.
What is the InChIKey of 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid?
The InChIKey is DEZYLFVXBRLIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-13-10-16(11-14-6-3-2-4-7-14)8-5-9-17(13)12-15(18)19/h2-4,6-7,13H,5,8-12H2,1H3,(H,18,19).
What are the key properties of 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid?
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid has a molecular weight of 262.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 119137919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).