1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide

C13H22N2O — CID 70508720

IUPAC1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide
SMILESCC(CCC1(C(N)=O)C=CC=CC1)N(C)C
InChIInChI=1S/C13H22N2O/c1-11(15(2)3)7-10-13(12(14)16)8-5-4-6-9-13/h4-6,8,11H,7,9-10H2,1-3H3,(H2,14,16)
InChIKeyUMNQDXQXATXDHW-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.70
Rot. Bonds5

About 1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide

1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 70508720) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID70508720
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide
SMILESCC(CCC1(C(N)=O)C=CC=CC1)N(C)C
InChIInChI=1S/C13H22N2O/c1-11(15(2)3)7-10-13(12(14)16)8-5-4-6-9-13/h4-6,8,11H,7,9-10H2,1-3H3,(H2,14,16)
InChIKeyUMNQDXQXATXDHW-UHFFFAOYSA-N
XLogP1.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide (CID 70508720) is 1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide is CC(CCC1(C(N)=O)C=CC=CC1)N(C)C.
What is the InChIKey of 1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is UMNQDXQXATXDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11(15(2)3)7-10-13(12(14)16)8-5-4-6-9-13/h4-6,8,11H,7,9-10H2,1-3H3,(H2,14,16).
What are the key properties of 1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide?
1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 222.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)butyl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 70508720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).