3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid

C17H25N3O3 — CID 122017912

IUPAC3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid
SMILESCCC1CN(C(=O)NCCC(=O)O)CCN1Cc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-2-15-13-20(17(23)18-9-8-16(21)22)11-10-19(15)12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,18,23)(H,21,22)
InChIKeyDMWHXYYPPPVCIZ-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.77
Rot. Bonds6

About 3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid

3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid (PubChem CID 122017912) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid
PubChem CID122017912
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid
SMILESCCC1CN(C(=O)NCCC(=O)O)CCN1Cc1ccccc1
InChIInChI=1S/C17H25N3O3/c1-2-15-13-20(17(23)18-9-8-16(21)22)11-10-19(15)12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,18,23)(H,21,22)
InChIKeyDMWHXYYPPPVCIZ-UHFFFAOYSA-N
XLogP1.77
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-cyclopentylpiperazine-1-carboxamide
CID 40012125
N-benzyl-4-ethylpiperazine-1-carboxamide
CID 858176
N-[(4-benzylpiperidin-1-yl)carbonyl]-L-alanine
CID 947297
2-(1-(2-Methylbenzyl)-3-oxopiperazin-2-yl)acetic acid
CID 2990297
[1-(4-Methylbenzyl)-3-oxo-2-piperazinyl]acetic acid
CID 2996975
(S)-2-[3-(1-Benzyl-piperidin-4-yl)-ureido]-propionic acid methyl ester
CID 5423793
(S)-2-[3-(1-Benzyl-piperidin-4-yl)-ureido]-3-methyl-butyric acid
CID 945258
ethyl N-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-beta-alaninate
CID 23723864
N~4~-benzyl-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide
CID 3238297
1-N,1-N-dimethyl-3-N-(1-phenylethyl)piperidine-1,3-dicarboxamide
CID 4651696
N-(benzylcarbamoyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 4818617
3-(2-Amino-propionyl)-1-benzyl-2-oxo-imidazolidine-4-carboxylic acid
CID 44331738

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid (CID 122017912) is 3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid is CCC1CN(C(=O)NCCC(=O)O)CCN1Cc1ccccc1.
What is the InChIKey of 3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid?
The InChIKey is DMWHXYYPPPVCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-2-15-13-20(17(23)18-9-8-16(21)22)11-10-19(15)12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid?
3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid has a molecular weight of 319.41 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122017912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).