4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide

C13H21N3O — CID 129046612

IUPAC4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCN1CCC(NC(=O)C2=CC=C(N)CC2)CC1
InChIInChI=1S/C13H21N3O/c1-16-8-6-12(7-9-16)15-13(17)10-2-4-11(14)5-3-10/h2,4,12H,3,5-9,14H2,1H3,(H,15,17)
InChIKeyRGTGBQCZVJHUAO-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.76
Rot. Bonds2

About 4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide

4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 129046612) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID129046612
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCN1CCC(NC(=O)C2=CC=C(N)CC2)CC1
InChIInChI=1S/C13H21N3O/c1-16-8-6-12(7-9-16)15-13(17)10-2-4-11(14)5-3-10/h2,4,12H,3,5-9,14H2,1H3,(H,15,17)
InChIKeyRGTGBQCZVJHUAO-UHFFFAOYSA-N
XLogP0.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide (CID 129046612) is 4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide is CN1CCC(NC(=O)C2=CC=C(N)CC2)CC1.
What is the InChIKey of 4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is RGTGBQCZVJHUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-16-8-6-12(7-9-16)15-13(17)10-2-4-11(14)5-3-10/h2,4,12H,3,5-9,14H2,1H3,(H,15,17).
What are the key properties of 4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide?
4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 235.33 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-methylpiperidin-4-yl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 129046612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).