2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane

C16H35N3O3 — CID 142905874

IUPAC2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
SMILESCC.CCCCC(NC(=O)C(CCCCNC)NC)C(=O)O
InChIInChI=1S/C14H29N3O3.C2H6/c1-4-5-8-12(14(19)20)17-13(18)11(16-3)9-6-7-10-15-2;1-2/h11-12,15-16H,4-10H2,1-3H3,(H,17,18)(H,19,20);1-2H3
InChIKeyBTCNJSNGDKNGNY-UHFFFAOYSA-N
MW317.47 g/mol
LogP1.75
Rot. Bonds12

About 2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane

2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane (PubChem CID 142905874) has the molecular formula C16H35N3O3 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane.

Molecular Properties

Compound Name2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
PubChem CID142905874
Molecular FormulaC16H35N3O3
Molecular Weight317.47 g/mol
Exact Mass317.27
IUPAC Name2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
SMILESCC.CCCCC(NC(=O)C(CCCCNC)NC)C(=O)O
InChIInChI=1S/C14H29N3O3.C2H6/c1-4-5-8-12(14(19)20)17-13(18)11(16-3)9-6-7-10-15-2;1-2/h11-12,15-16H,4-10H2,1-3H3,(H,17,18)(H,19,20);1-2H3
InChIKeyBTCNJSNGDKNGNY-UHFFFAOYSA-N
XLogP1.75
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane 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

6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 170598016
methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
CID 170598010
(2S)-N-[(5S)-6-amino-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide;(2S)-2,6-bis(methylamino)hexanamide
CID 160758777
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
6-(methylamino)-2-(methylcarbamoylamino)hexanoic acid
CID 20593439
(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide
CID 89221767
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
CID 166897489
2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane
CID 142905881
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958
6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
CID 170966325

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane?
The IUPAC name of 2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane (CID 142905874) is 2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane.
What is the SMILES notation for 2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane?
The canonical SMILES for 2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane is CC.CCCCC(NC(=O)C(CCCCNC)NC)C(=O)O.
What is the InChIKey of 2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane?
The InChIKey is BTCNJSNGDKNGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3.C2H6/c1-4-5-8-12(14(19)20)17-13(18)11(16-3)9-6-7-10-15-2;1-2/h11-12,15-16H,4-10H2,1-3H3,(H,17,18)(H,19,20);1-2H3.
What are the key properties of 2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane?
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane has a molecular weight of 317.47 g/mol, XLogP of 1.75, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane is sourced from PubChem (CID 142905874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).