N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine

C21H28N4O — CID 154666850

IUPACN-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine
SMILESC/C=C(\N=C\CNC=O)c1cccc(-c2cc(C)nc(C)c2)c1.CCN
InChIInChI=1S/C19H21N3O.C2H7N/c1-4-19(21-9-8-20-13-23)17-7-5-6-16(12-17)18-10-14(2)22-15(3)11-18;1-2-3/h4-7,9-13H,8H2,1-3H3,(H,20,23);2-3H2,1H3/b19-4-,21-9+;
InChIKeyKKBCDHBHFYONJL-VZDZXOMNSA-N
MW352.48 g/mol
LogP3.51
Rot. Bonds6

About N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine

N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine (PubChem CID 154666850) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine.

Molecular Properties

Compound NameN-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine
PubChem CID154666850
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine
SMILESC/C=C(\N=C\CNC=O)c1cccc(-c2cc(C)nc(C)c2)c1.CCN
InChIInChI=1S/C19H21N3O.C2H7N/c1-4-19(21-9-8-20-13-23)17-7-5-6-16(12-17)18-10-14(2)22-15(3)11-18;1-2-3/h4-7,9-13H,8H2,1-3H3,(H,20,23);2-3H2,1H3/b19-4-,21-9+;
InChIKeyKKBCDHBHFYONJL-VZDZXOMNSA-N
XLogP3.51
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-3-oxopropanamide
CID 141074255
3-[3-(2-cyclopropyl-6-methyl-4-pyridinyl)phenyl]-3-oxopropanamide
CID 141074225
1-amino-3-[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]propan-2-one
CID 164964094
1-[3-(3,5-dimethylphenyl)phenyl]propan-1-one
CID 54912702
2-methyl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;N-[(Z)-1-[3-[4-methyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]prop-1-enyl]ethanimine
CID 145174488
methyl 3-[2-methyl-6-(2-methyl-6-oxo-5,8-dihydropyrano[3,4-b]pyridin-4-yl)-4-pyridinyl]benzoate
CID 141074281
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-(2,6-diethylanilino)-6-methylpyridine-4-carbothioamide
CID 114767051
N-[[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]methyl]ethanamine
CID 62744634
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
2-[3-[4-[3,5-bis[2-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-6-methyl-4-pyridinyl]phenyl]-6-methyl-2-pyridinyl]phenyl]-4,6-diphenylpyridine;4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-2-[3-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-6-phenyl-2-pyridinyl]phenyl]-6-phenylpyridine;2-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-4-[3-[2-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine
CID 160789301

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine?
The IUPAC name of N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine (CID 154666850) is N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine.
What is the SMILES notation for N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine?
The canonical SMILES for N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine is C/C=C(\N=C\CNC=O)c1cccc(-c2cc(C)nc(C)c2)c1.CCN.
What is the InChIKey of N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine?
The InChIKey is KKBCDHBHFYONJL-VZDZXOMNSA-N. The full InChI is InChI=1S/C19H21N3O.C2H7N/c1-4-19(21-9-8-20-13-23)17-7-5-6-16(12-17)18-10-14(2)22-15(3)11-18;1-2-3/h4-7,9-13H,8H2,1-3H3,(H,20,23);2-3H2,1H3/b19-4-,21-9+;.
What are the key properties of N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine?
N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine has a molecular weight of 352.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-1-[3-(2,6-dimethyl-4-pyridinyl)phenyl]prop-1-enyl]iminoethyl]formamide;ethanamine is sourced from PubChem (CID 154666850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).