2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid

C13H22N4O3 — CID 79284324

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCC1CN(C)CCN1C
InChIInChI=1S/C13H22N4O3/c1-4-5-17(10-12(18)19)13(20)14-8-11-9-15(2)6-7-16(11)3/h1,11H,5-10H2,2-3H3,(H,14,20)(H,18,19)
InChIKeyOZKMUAOOPMRXNT-UHFFFAOYSA-N
MW282.34 g/mol
LogP-1.04
Rot. Bonds5

About 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid

2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79284324) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79284324
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCC1CN(C)CCN1C
InChIInChI=1S/C13H22N4O3/c1-4-5-17(10-12(18)19)13(20)14-8-11-9-15(2)6-7-16(11)3/h1,11H,5-10H2,2-3H3,(H,14,20)(H,18,19)
InChIKeyOZKMUAOOPMRXNT-UHFFFAOYSA-N
XLogP-1.04
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-ethylamino]-2-methylpropanoic acid
CID 63897494
2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 81040501
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(methylamino)acetamide
CID 63898995
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide
CID 131133952
3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
CID 63896213
2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283759
2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283531
2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283715
2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid
CID 79350944
2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284807
2-[methyl-[(1-methylpyrrolidin-2-yl)methylcarbamoyl]amino]acetic acid
CID 106020947

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid (CID 79284324) is 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NCC1CN(C)CCN1C.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is OZKMUAOOPMRXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-5-17(10-12(18)19)13(20)14-8-11-9-15(2)6-7-16(11)3/h1,11H,5-10H2,2-3H3,(H,14,20)(H,18,19).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 282.34 g/mol, XLogP of -1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).