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

C14H28N4O3 — CID 65226816

IUPAC2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)NCC1CN(C)CCN1C)C(=O)O
InChIInChI=1S/C14H28N4O3/c1-10(2)12(13(19)20)8-16-14(21)15-7-11-9-17(3)5-6-18(11)4/h10-12H,5-9H2,1-4H3,(H,19,20)(H2,15,16,21)
InChIKeyTUNSQWNOTDTIFA-UHFFFAOYSA-N
MW300.40 g/mol
LogP-0.11
Rot. Bonds6

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

2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid (PubChem CID 65226816) has the molecular formula C14H28N4O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
PubChem CID65226816
Molecular FormulaC14H28N4O3
Molecular Weight300.40 g/mol
Exact Mass300.22
IUPAC Name2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)NCC1CN(C)CCN1C)C(=O)O
InChIInChI=1S/C14H28N4O3/c1-10(2)12(13(19)20)8-16-14(21)15-7-11-9-17(3)5-6-18(11)4/h10-12H,5-9H2,1-4H3,(H,19,20)(H2,15,16,21)
InChIKeyTUNSQWNOTDTIFA-UHFFFAOYSA-N
XLogP-0.11
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 63898251
3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
CID 63896213
ethyl 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]acetate
CID 63896961
4-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002437
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-hydroxy-2,3-dimethylbutanamide
CID 154789742
2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid
CID 63896583
4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63896582
1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-[(3S)-3-phenylbutyl]urea
CID 95622136
(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910338
3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid
CID 65219948
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[(1-ethylcyclopropyl)methyl]urea
CID 71976500
3-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]prop-2-ynamide
CID 131133952

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid (CID 65226816) is 2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)NCC1CN(C)CCN1C)C(=O)O.
What is the InChIKey of 2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid?
The InChIKey is TUNSQWNOTDTIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3/c1-10(2)12(13(19)20)8-16-14(21)15-7-11-9-17(3)5-6-18(11)4/h10-12H,5-9H2,1-4H3,(H,19,20)(H2,15,16,21).
What are the key properties of 2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid?
2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid has a molecular weight of 300.40 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65226816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).