2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide

C13H21N3O — CID 135235174

IUPAC2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide
SMILESCNCC(=O)NCCC1=CCC=C(NC)C=C1
InChIInChI=1S/C13H21N3O/c1-14-10-13(17)16-9-8-11-4-3-5-12(15-2)7-6-11/h4-7,14-15H,3,8-10H2,1-2H3,(H,16,17)
InChIKeySLKQTAKSWGKMKQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.70
Rot. Bonds6

About 2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide

2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide (PubChem CID 135235174) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide
PubChem CID135235174
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide
SMILESCNCC(=O)NCCC1=CCC=C(NC)C=C1
InChIInChI=1S/C13H21N3O/c1-14-10-13(17)16-9-8-11-4-3-5-12(15-2)7-6-11/h4-7,14-15H,3,8-10H2,1-2H3,(H,16,17)
InChIKeySLKQTAKSWGKMKQ-UHFFFAOYSA-N
XLogP0.70
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide?
The IUPAC name of 2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide (CID 135235174) is 2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide is CNCC(=O)NCCC1=CCC=C(NC)C=C1.
What is the InChIKey of 2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide?
The InChIKey is SLKQTAKSWGKMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-14-10-13(17)16-9-8-11-4-3-5-12(15-2)7-6-11/h4-7,14-15H,3,8-10H2,1-2H3,(H,16,17).
What are the key properties of 2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide?
2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide has a molecular weight of 235.33 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[2-[5-(methylamino)cyclohepta-1,4,6-trien-1-yl]ethyl]acetamide is sourced from PubChem (CID 135235174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).