2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene

C22H31N5O — CID 142154924

IUPAC2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene
SMILESC=CC.CCc1c(C)/c(=N/OCCN(C)C)c2ccccc2c2nn(C)nc12
InChIInChI=1S/C19H25N5O.C3H6/c1-6-14-13(2)17(22-25-12-11-23(3)4)15-9-7-8-10-16(15)19-18(14)20-24(5)21-19;1-3-2/h7-10H,6,11-12H2,1-5H3;3H,1H2,2H3/b22-17-;
InChIKeyUDLXGKQPHBAPAB-JJECXDOKSA-N
MW381.52 g/mol
LogP3.58
Rot. Bonds5

About 2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene

2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene (PubChem CID 142154924) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene.

Molecular Properties

Compound Name2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene
PubChem CID142154924
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene
SMILESC=CC.CCc1c(C)/c(=N/OCCN(C)C)c2ccccc2c2nn(C)nc12
InChIInChI=1S/C19H25N5O.C3H6/c1-6-14-13(2)17(22-25-12-11-23(3)4)15-9-7-8-10-16(15)19-18(14)20-24(5)21-19;1-3-2/h7-10H,6,11-12H2,1-5H3;3H,1H2,2H3/b22-17-;
InChIKeyUDLXGKQPHBAPAB-JJECXDOKSA-N
XLogP3.58
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene?
The IUPAC name of 2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene (CID 142154924) is 2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene.
What is the SMILES notation for 2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene?
The canonical SMILES for 2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene is C=CC.CCc1c(C)/c(=N/OCCN(C)C)c2ccccc2c2nn(C)nc12.
What is the InChIKey of 2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene?
The InChIKey is UDLXGKQPHBAPAB-JJECXDOKSA-N. The full InChI is InChI=1S/C19H25N5O.C3H6/c1-6-14-13(2)17(22-25-12-11-23(3)4)15-9-7-8-10-16(15)19-18(14)20-24(5)21-19;1-3-2/h7-10H,6,11-12H2,1-5H3;3H,1H2,2H3/b22-17-;.
What are the key properties of 2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene?
2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene has a molecular weight of 381.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(7-ethyl-4,8-dimethyl-3,4,5-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-9-ylidene)amino]oxy-N,N-dimethylethanamine;prop-1-ene is sourced from PubChem (CID 142154924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).