3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid

C12H24N4O3 — CID 63896213

IUPAC3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCC1CN(C)CCN1C
InChIInChI=1S/C12H24N4O3/c1-9(6-11(17)18)14-12(19)13-7-10-8-15(2)4-5-16(10)3/h9-10H,4-8H2,1-3H3,(H,17,18)(H2,13,14,19)
InChIKeyFCGWNQRWRFOWQX-UHFFFAOYSA-N
MW272.35 g/mol
LogP-0.61
Rot. Bonds5

About 3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid

3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 63896213) has the molecular formula C12H24N4O3 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID63896213
Molecular FormulaC12H24N4O3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCC1CN(C)CCN1C
InChIInChI=1S/C12H24N4O3/c1-9(6-11(17)18)14-12(19)13-7-10-8-15(2)4-5-16(10)3/h9-10H,4-8H2,1-3H3,(H,17,18)(H2,13,14,19)
InChIKeyFCGWNQRWRFOWQX-UHFFFAOYSA-N
XLogP-0.61
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 63898251
4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63896582
1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 96518734
2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid
CID 63896583
2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65226816
(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910338
4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002437
ethyl 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]acetate
CID 63896961
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(methylamino)acetamide
CID 63898995
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-hydroxy-2,3-dimethylbutanamide
CID 154789742
1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea
CID 95622136
5-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylpentanamide
CID 82688861

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid (CID 63896213) is 3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)NCC1CN(C)CCN1C.
What is the InChIKey of 3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is FCGWNQRWRFOWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3/c1-9(6-11(17)18)14-12(19)13-7-10-8-15(2)4-5-16(10)3/h9-10H,4-8H2,1-3H3,(H,17,18)(H2,13,14,19).
What are the key properties of 3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid?
3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 272.35 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 63896213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).