2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide

C14H31N5O3 — CID 70090084

IUPAC2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide
SMILESCC[C@H]1CN(C(N)=O)CCN1C.NCCCCC(N)C(=O)O
InChIInChI=1S/C8H17N3O.C6H14N2O2/c1-3-7-6-11(8(9)12)5-4-10(7)2;7-4-2-1-3-5(8)6(9)10/h7H,3-6H2,1-2H3,(H2,9,12);5H,1-4,7-8H2,(H,9,10)/t7-;/m0./s1
InChIKeyXAVCPQFVWGZXIZ-FJXQXJEOSA-N
MW317.43 g/mol
LogP-0.38
Rot. Bonds6

About 2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide

2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide (PubChem CID 70090084) has the molecular formula C14H31N5O3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide
PubChem CID70090084
Molecular FormulaC14H31N5O3
Molecular Weight317.43 g/mol
Exact Mass317.24
IUPAC Name2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide
SMILESCC[C@H]1CN(C(N)=O)CCN1C.NCCCCC(N)C(=O)O
InChIInChI=1S/C8H17N3O.C6H14N2O2/c1-3-7-6-11(8(9)12)5-4-10(7)2;7-4-2-1-3-5(8)6(9)10/h7H,3-6H2,1-2H3,(H2,9,12);5H,1-4,7-8H2,(H,9,10)/t7-;/m0./s1
InChIKeyXAVCPQFVWGZXIZ-FJXQXJEOSA-N
XLogP-0.38
TPSA138.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide?
The IUPAC name of 2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide (CID 70090084) is 2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for 2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide?
The canonical SMILES for 2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide is CC[C@H]1CN(C(N)=O)CCN1C.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide?
The InChIKey is XAVCPQFVWGZXIZ-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H17N3O.C6H14N2O2/c1-3-7-6-11(8(9)12)5-4-10(7)2;7-4-2-1-3-5(8)6(9)10/h7H,3-6H2,1-2H3,(H2,9,12);5H,1-4,7-8H2,(H,9,10)/t7-;/m0./s1.
What are the key properties of 2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide?
2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide has a molecular weight of 317.43 g/mol, XLogP of -0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;(3S)-3-ethyl-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 70090084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).