N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

C19H26N4O — CID 176940279

IUPACN-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC/N=C/C=C(\N)c1cc(NC(=O)N2C3CCCC2C3)ccc1C
InChIInChI=1S/C19H26N4O/c1-3-21-10-9-18(20)17-11-14(8-7-13(17)2)22-19(24)23-15-5-4-6-16(23)12-15/h7-11,15-16H,3-6,12,20H2,1-2H3,(H,22,24)/b18-9-,21-10+
InChIKeyVBWQCWDINXBPHI-LOPINWJQSA-N
MW326.44 g/mol
LogP3.54
Rot. Bonds4

About N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176940279) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176940279
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC NameN-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC/N=C/C=C(\N)c1cc(NC(=O)N2C3CCCC2C3)ccc1C
InChIInChI=1S/C19H26N4O/c1-3-21-10-9-18(20)17-11-14(8-7-13(17)2)22-19(24)23-15-5-4-6-16(23)12-15/h7-11,15-16H,3-6,12,20H2,1-2H3,(H,22,24)/b18-9-,21-10+
InChIKeyVBWQCWDINXBPHI-LOPINWJQSA-N
XLogP3.54
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176940279) is N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is CC/N=C/C=C(\N)c1cc(NC(=O)N2C3CCCC2C3)ccc1C.
What is the InChIKey of N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is VBWQCWDINXBPHI-LOPINWJQSA-N. The full InChI is InChI=1S/C19H26N4O/c1-3-21-10-9-18(20)17-11-14(8-7-13(17)2)22-19(24)23-15-5-4-6-16(23)12-15/h7-11,15-16H,3-6,12,20H2,1-2H3,(H,22,24)/b18-9-,21-10+.
What are the key properties of N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-1-amino-3-ethyliminoprop-1-enyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176940279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).