2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid

C22H27N3O4 — CID 174953209

IUPAC2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid
SMILESCC1(CN(Cc2ccccc2)Cc2ccccc2)CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C22H27N3O4/c1-22(17-24(20(26)27)12-13-25(22)21(28)29)16-23(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-11H,12-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyWOZYVLWMINLECH-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.42
Rot. Bonds6

About 2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid

2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid (PubChem CID 174953209) has the molecular formula C22H27N3O4 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid
PubChem CID174953209
Molecular FormulaC22H27N3O4
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid
SMILESCC1(CN(Cc2ccccc2)Cc2ccccc2)CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C22H27N3O4/c1-22(17-24(20(26)27)12-13-25(22)21(28)29)16-23(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-11H,12-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyWOZYVLWMINLECH-UHFFFAOYSA-N
XLogP3.42
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
4-[(dibenzylamino)methyl]-3-hydroxypiperidine-1-carboxylic acid
CID 69055536
2-[1-[[benzyl(ethyl)amino]methyl]cyclopropyl]acetic acid
CID 65497581
N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine
CID 11180693
3-[benzyl(ethyl)amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017462
1-[2-(dibenzylamino)acetyl]-3-hydroxypiperidine-3-carboxylic acid
CID 154869321
benzyl (2R,3S)-2-[[benzyl(ethyl)amino]methyl]-2,3-dimethylazetidine-1-carboxylate
CID 134504610
5-benzyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxylic acid
CID 137480761
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
2-(dibenzylamino)-1-piperazin-1-ylethanone
CID 67567053
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 52543296
1-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 167400886

Frequently Asked Questions

What is the IUPAC name of 2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid?
The IUPAC name of 2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid (CID 174953209) is 2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid?
The canonical SMILES for 2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid is CC1(CN(Cc2ccccc2)Cc2ccccc2)CN(C(=O)O)CCN1C(=O)O.
What is the InChIKey of 2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid?
The InChIKey is WOZYVLWMINLECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(17-24(20(26)27)12-13-25(22)21(28)29)16-23(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-11H,12-17H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid?
2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dibenzylamino)methyl]-2-methylpiperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 174953209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).