2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane

C22H41N3O3 — CID 142905881

IUPAC2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane
SMILESCC.CC.CNCCCCC(NC)C(=O)NC(CC1=CCC=CC=C1)C(=O)O
InChIInChI=1S/C18H29N3O3.2C2H6/c1-19-12-8-7-11-15(20-2)17(22)21-16(18(23)24)13-14-9-5-3-4-6-10-14;2*1-2/h3-5,9-10,15-16,19-20H,6-8,11-13H2,1-2H3,(H,21,22)(H,23,24);2*1-2H3
InChIKeyACCNVHPHQVLVHZ-UHFFFAOYSA-N
MW395.59 g/mol
LogP3.42
Rot. Bonds11

About 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane

2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane (PubChem CID 142905881) has the molecular formula C22H41N3O3 and a molecular weight of 395.59 g/mol. Its IUPAC name is 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane.

Molecular Properties

Compound Name2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane
PubChem CID142905881
Molecular FormulaC22H41N3O3
Molecular Weight395.59 g/mol
Exact Mass395.31
IUPAC Name2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane
SMILESCC.CC.CNCCCCC(NC)C(=O)NC(CC1=CCC=CC=C1)C(=O)O
InChIInChI=1S/C18H29N3O3.2C2H6/c1-19-12-8-7-11-15(20-2)17(22)21-16(18(23)24)13-14-9-5-3-4-6-10-14;2*1-2/h3-5,9-10,15-16,19-20H,6-8,11-13H2,1-2H3,(H,21,22)(H,23,24);2*1-2H3
InChIKeyACCNVHPHQVLVHZ-UHFFFAOYSA-N
XLogP3.42
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
(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)-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
3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid
CID 123974730
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
6-(methylamino)-2-(methylcarbamoylamino)hexanoic acid
CID 20593439
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
6-(methylamino)-2-[[2-[[2-(methylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
CID 170966325
methyl 2-[2,6-bis(methylamino)hexanoylamino]-9,13-bis(methylamino)-8-oxotridecanoate
CID 157301898
methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
CID 170598010
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane?
The IUPAC name of 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane (CID 142905881) is 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane.
What is the SMILES notation for 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane?
The canonical SMILES for 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane is CC.CC.CNCCCCC(NC)C(=O)NC(CC1=CCC=CC=C1)C(=O)O.
What is the InChIKey of 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane?
The InChIKey is ACCNVHPHQVLVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.2C2H6/c1-19-12-8-7-11-15(20-2)17(22)21-16(18(23)24)13-14-9-5-3-4-6-10-14;2*1-2/h3-5,9-10,15-16,19-20H,6-8,11-13H2,1-2H3,(H,21,22)(H,23,24);2*1-2H3.
What are the key properties of 2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane?
2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane has a molecular weight of 395.59 g/mol, XLogP of 3.42, 11 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]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane is sourced from PubChem (CID 142905881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).