2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid

C15H21N3O3 — CID 61159721

IUPAC2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CN2CCNCC2)cc1
InChIInChI=1S/C15H21N3O3/c1-12-2-4-13(5-3-12)18(11-15(20)21)14(19)10-17-8-6-16-7-9-17/h2-5,16H,6-11H2,1H3,(H,20,21)
InChIKeyVYHDHHFYKARXML-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.32
Rot. Bonds5

About 2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid

2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid (PubChem CID 61159721) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid
PubChem CID61159721
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CN2CCNCC2)cc1
InChIInChI=1S/C15H21N3O3/c1-12-2-4-13(5-3-12)18(11-15(20)21)14(19)10-17-8-6-16-7-9-17/h2-5,16H,6-11H2,1H3,(H,20,21)
InChIKeyVYHDHHFYKARXML-UHFFFAOYSA-N
XLogP0.32
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[1-(4-methylphenyl)ethyl]-2-piperazin-1-ylacetamide
CID 60939432
2-[4-methyl-N-(4-methylpentanoyl)anilino]acetic acid
CID 60830764
2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide
CID 62004026
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
CID 62838348
2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride
CID 119905981
2-[N-(5-aminohexanoyl)-4-methylanilino]acetic acid
CID 82852404
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 119906027
2-[N-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-4-methylanilino]acetic acid
CID 60832296
2-[4,7-bis(carboxymethyl)-10-[2-[3,5-ditert-butyl-N-(carboxymethyl)anilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 23371156
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 119906026
N-methyl-N-(4-methylphenyl)-2-piperidin-1-ylacetamide
CID 21061007
ethane;2-piperazin-1-ylacetic acid
CID 143723779

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid?
The IUPAC name of 2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid (CID 61159721) is 2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid.
What is the SMILES notation for 2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid?
The canonical SMILES for 2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid is Cc1ccc(N(CC(=O)O)C(=O)CN2CCNCC2)cc1.
What is the InChIKey of 2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid?
The InChIKey is VYHDHHFYKARXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-12-2-4-13(5-3-12)18(11-15(20)21)14(19)10-17-8-6-16-7-9-17/h2-5,16H,6-11H2,1H3,(H,20,21).
What are the key properties of 2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid?
2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid has a molecular weight of 291.35 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid is sourced from PubChem (CID 61159721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).