N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide

C16H22N2O — CID 155091776

IUPACN-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide
SMILESC=C/N=C(\C=C)N(/C=C(\C=C)C(C)(C)C)C(=O)C=C
InChIInChI=1S/C16H22N2O/c1-8-13(16(5,6)7)12-18(15(19)10-3)14(9-2)17-11-4/h8-12H,1-4H2,5-7H3/b13-12+,17-14+
InChIKeyJSBRBVHFYRIYNS-MIFVOYFBSA-N
MW258.37 g/mol
LogP3.85
Rot. Bonds5

About N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide

N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide (PubChem CID 155091776) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide.

Molecular Properties

Compound NameN-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide
PubChem CID155091776
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide
SMILESC=C/N=C(\C=C)N(/C=C(\C=C)C(C)(C)C)C(=O)C=C
InChIInChI=1S/C16H22N2O/c1-8-13(16(5,6)7)12-18(15(19)10-3)14(9-2)17-11-4/h8-12H,1-4H2,5-7H3/b13-12+,17-14+
InChIKeyJSBRBVHFYRIYNS-MIFVOYFBSA-N
XLogP3.85
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide?
The IUPAC name of N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide (CID 155091776) is N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide.
What is the SMILES notation for N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide?
The canonical SMILES for N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide is C=C/N=C(\C=C)N(/C=C(\C=C)C(C)(C)C)C(=O)C=C.
What is the InChIKey of N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide?
The InChIKey is JSBRBVHFYRIYNS-MIFVOYFBSA-N. The full InChI is InChI=1S/C16H22N2O/c1-8-13(16(5,6)7)12-18(15(19)10-3)14(9-2)17-11-4/h8-12H,1-4H2,5-7H3/b13-12+,17-14+.
What are the key properties of N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide?
N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide has a molecular weight of 258.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C,N-bis(ethenyl)carbonimidoyl]-N-[(1E)-2-tert-butylbuta-1,3-dienyl]prop-2-enamide is sourced from PubChem (CID 155091776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).