4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid

C13H26N4O3 — CID 83019682

IUPAC4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C13H26N4O3/c1-11(2)17(6-4-5-12(18)19)13(20)14-16-9-7-15(3)8-10-16/h11H,4-10H2,1-3H3,(H,14,20)(H,18,19)
InChIKeySGYGYHUKTFAFEE-UHFFFAOYSA-N
MW286.38 g/mol
LogP0.43
Rot. Bonds6

About 4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid

4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 83019682) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid
PubChem CID83019682
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C13H26N4O3/c1-11(2)17(6-4-5-12(18)19)13(20)14-16-9-7-15(3)8-10-16/h11H,4-10H2,1-3H3,(H,14,20)(H,18,19)
InChIKeySGYGYHUKTFAFEE-UHFFFAOYSA-N
XLogP0.43
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid (CID 83019682) is 4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)NN1CCN(C)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is SGYGYHUKTFAFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-11(2)17(6-4-5-12(18)19)13(20)14-16-9-7-15(3)8-10-16/h11H,4-10H2,1-3H3,(H,14,20)(H,18,19).
What are the key properties of 4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid?
4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 286.38 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)carbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 83019682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).