N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine

C26H34N4O — CID 123381590

IUPACN-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine
SMILESCCNCC1=NC(c2cccc(/C(CC)=N/C3=C(\C)CC/N=C\C=C3)c2)=C(C)C(C)O1
InChIInChI=1S/C26H34N4O/c1-6-23(29-24-12-9-14-28-15-13-18(24)3)21-10-8-11-22(16-21)26-19(4)20(5)31-25(30-26)17-27-7-2/h8-12,14,16,20,27H,6-7,13,15,17H2,1-5H3/b12-9?,24-18+,28-14-,29-23+
InChIKeyCAMVLAVHPOPDQZ-VLWISNHPSA-N
MW418.59 g/mol
LogP5.35
Rot. Bonds7

About N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine

N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine (PubChem CID 123381590) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine
PubChem CID123381590
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC NameN-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine
SMILESCCNCC1=NC(c2cccc(/C(CC)=N/C3=C(\C)CC/N=C\C=C3)c2)=C(C)C(C)O1
InChIInChI=1S/C26H34N4O/c1-6-23(29-24-12-9-14-28-15-13-18(24)3)21-10-8-11-22(16-21)26-19(4)20(5)31-25(30-26)17-27-7-2/h8-12,14,16,20,27H,6-7,13,15,17H2,1-5H3/b12-9?,24-18+,28-14-,29-23+
InChIKeyCAMVLAVHPOPDQZ-VLWISNHPSA-N
XLogP5.35
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine with MolForge

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Related Compounds

(1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane
CID 143940098
(E)-2-(benzyliminomethyl)-4-N-ethyl-3-methoxypent-1-ene-1,4-diamine
CID 153330845
(E)-3-benzylimino-2-(3,6-dimethylmorpholin-2-yl)prop-1-en-1-amine;molecular hydrogen
CID 153331445
1-[5,6-dimethyl-4-(3-methylphenyl)-6H-1,3-oxazin-2-yl]ethanamine
CID 155718614
[3-[(8E)-8-(2-morpholin-4-ylethoxy)-4,5-dihydro-3H-azonin-2-yl]phenyl]methanamine
CID 163488244
3-Benzylimino-2-(3,6-dimethylmorpholin-2-yl)prop-1-en-1-amine
CID 173816232
(E)-3-benzylimino-2-(3,6-dimethylmorpholin-2-yl)prop-1-en-1-amine
CID 139358429

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine (CID 123381590) is N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine is CCNCC1=NC(c2cccc(/C(CC)=N/C3=C(\C)CC/N=C\C=C3)c2)=C(C)C(C)O1.
What is the InChIKey of N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine?
The InChIKey is CAMVLAVHPOPDQZ-VLWISNHPSA-N. The full InChI is InChI=1S/C26H34N4O/c1-6-23(29-24-12-9-14-28-15-13-18(24)3)21-10-8-11-22(16-21)26-19(4)20(5)31-25(30-26)17-27-7-2/h8-12,14,16,20,27H,6-7,13,15,17H2,1-5H3/b12-9?,24-18+,28-14-,29-23+.
What are the key properties of N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine?
N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine has a molecular weight of 418.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[C-ethyl-N-[(4E)-4-methyl-2,3-dihydroazocin-5-yl]carbonimidoyl]phenyl]-5,6-dimethyl-6H-1,3-oxazin-2-yl]methyl]ethanamine is sourced from PubChem (CID 123381590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).