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

C14H28N4O3 — CID 63896583

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCC1CN(C)CCN1C)C(=O)O
InChIInChI=1S/C14H28N4O3/c1-4-5-6-12(13(19)20)16-14(21)15-9-11-10-17(2)7-8-18(11)3/h11-12H,4-10H2,1-3H3,(H,19,20)(H2,15,16,21)
InChIKeyHOMFYZLXJXSHGW-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.17
Rot. Bonds7

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

2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid (PubChem CID 63896583) 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]hexanoic acid.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid
PubChem CID63896583
Molecular FormulaC14H28N4O3
Molecular Weight300.40 g/mol
Exact Mass300.22
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCC1CN(C)CCN1C)C(=O)O
InChIInChI=1S/C14H28N4O3/c1-4-5-6-12(13(19)20)16-14(21)15-9-11-10-17(2)7-8-18(11)3/h11-12H,4-10H2,1-3H3,(H,19,20)(H2,15,16,21)
InChIKeyHOMFYZLXJXSHGW-UHFFFAOYSA-N
XLogP0.17
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910338
4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63896582
(2S)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 63898251
2-[(1-ethylpyrrolidin-2-yl)methylcarbamoylamino]hexanoic acid
CID 61189907
3-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]butanoic acid
CID 63896213
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]hexanoic acid
CID 107146287
(2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
CID 114005552
2-[[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65226816
2-[(1-methylpyrrolidin-2-yl)methylamino]hexanoic acid
CID 106020216
(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 106021134
(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid
CID 107146051

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid (CID 63896583) is 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid is CCCCC(NC(=O)NCC1CN(C)CCN1C)C(=O)O.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid?
The InChIKey is HOMFYZLXJXSHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3/c1-4-5-6-12(13(19)20)16-14(21)15-9-11-10-17(2)7-8-18(11)3/h11-12H,4-10H2,1-3H3,(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid?
2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]hexanoic acid has a molecular weight of 300.40 g/mol, XLogP of 0.17, 7 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]hexanoic acid is sourced from PubChem (CID 63896583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).