2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid

C10H17N3O2 — CID 174634306

IUPAC2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid
SMILESCNC1=CCC(NC)(NCC(=O)O)C=C1
InChIInChI=1S/C10H17N3O2/c1-11-8-3-5-10(12-2,6-4-8)13-7-9(14)15/h3-5,11-13H,6-7H2,1-2H3,(H,14,15)
InChIKeyHBKJKGORQSVNKL-UHFFFAOYSA-N
MW211.26 g/mol
LogP-0.36
Rot. Bonds5

About 2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid

2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid (PubChem CID 174634306) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid
PubChem CID174634306
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid
SMILESCNC1=CCC(NC)(NCC(=O)O)C=C1
InChIInChI=1S/C10H17N3O2/c1-11-8-3-5-10(12-2,6-4-8)13-7-9(14)15/h3-5,11-13H,6-7H2,1-2H3,(H,14,15)
InChIKeyHBKJKGORQSVNKL-UHFFFAOYSA-N
XLogP-0.36
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid?
The IUPAC name of 2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid (CID 174634306) is 2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid?
The canonical SMILES for 2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid is CNC1=CCC(NC)(NCC(=O)O)C=C1.
What is the InChIKey of 2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid?
The InChIKey is HBKJKGORQSVNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-11-8-3-5-10(12-2,6-4-8)13-7-9(14)15/h3-5,11-13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid?
2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid has a molecular weight of 211.26 g/mol, XLogP of -0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]amino]acetic acid is sourced from PubChem (CID 174634306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).