1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide

C18H30N2O — CID 145297317

IUPAC1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide
SMILESC=C/C(C)=C(/NC(=O)C1CCCCN1CCCC)C(=C)C
InChIInChI=1S/C18H30N2O/c1-6-8-12-20-13-10-9-11-16(20)18(21)19-17(14(3)4)15(5)7-2/h7,16H,2-3,6,8-13H2,1,4-5H3,(H,19,21)/b17-15+
InChIKeyPGTBIFKRPCBHAT-BMRADRMJSA-N
MW290.45 g/mol
LogP3.79
Rot. Bonds7

About 1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide

1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide (PubChem CID 145297317) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide
PubChem CID145297317
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide
SMILESC=C/C(C)=C(/NC(=O)C1CCCCN1CCCC)C(=C)C
InChIInChI=1S/C18H30N2O/c1-6-8-12-20-13-10-9-11-16(20)18(21)19-17(14(3)4)15(5)7-2/h7,16H,2-3,6,8-13H2,1,4-5H3,(H,19,21)/b17-15+
InChIKeyPGTBIFKRPCBHAT-BMRADRMJSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide?
The IUPAC name of 1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide (CID 145297317) is 1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide.
What is the SMILES notation for 1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide?
The canonical SMILES for 1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide is C=C/C(C)=C(/NC(=O)C1CCCCN1CCCC)C(=C)C.
What is the InChIKey of 1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide?
The InChIKey is PGTBIFKRPCBHAT-BMRADRMJSA-N. The full InChI is InChI=1S/C18H30N2O/c1-6-8-12-20-13-10-9-11-16(20)18(21)19-17(14(3)4)15(5)7-2/h7,16H,2-3,6,8-13H2,1,4-5H3,(H,19,21)/b17-15+.
What are the key properties of 1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide?
1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide has a molecular weight of 290.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 145297317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).