3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid

C15H21N3O3 — CID 43522420

IUPAC3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESNC(=O)c1ccccc1CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c16-15(21)13-4-2-1-3-12(13)11-18-9-7-17(8-10-18)6-5-14(19)20/h1-4H,5-11H2,(H2,16,21)(H,19,20)
InChIKeyGNLQZCBTMHCGQR-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.38
Rot. Bonds6

About 3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid

3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 43522420) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID43522420
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESNC(=O)c1ccccc1CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c16-15(21)13-4-2-1-3-12(13)11-18-9-7-17(8-10-18)6-5-14(19)20/h1-4H,5-11H2,(H2,16,21)(H,19,20)
InChIKeyGNLQZCBTMHCGQR-UHFFFAOYSA-N
XLogP0.38
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-carbamoylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79606723
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid
CID 98020260
1-[(2-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126554
2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 107223479
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
2-[(2-pyrrolidin-1-ylethylamino)methyl]benzamide
CID 55097569
1-[(2-carbamoylphenyl)methyl]piperidine-3-carboxylic acid
CID 43440689
2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzamide
CID 107408094
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
CID 62885250
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid
CID 20840161

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid (CID 43522420) is 3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid is NC(=O)c1ccccc1CN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is GNLQZCBTMHCGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-15(21)13-4-2-1-3-12(13)11-18-9-7-17(8-10-18)6-5-14(19)20/h1-4H,5-11H2,(H2,16,21)(H,19,20).
What are the key properties of 3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).