2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide

C25H34N6O2 — CID 163444065

IUPAC2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide
SMILES[H]/N=C(C)\C=C/C(=C\C)O/C(=C/C=C(\C)N/C(=N\C=C)c1cc(NC(N)O)ccc1N)C(=C)C
InChIInChI=1S/C25H34N6O2/c1-7-20(12-9-17(5)26)33-23(16(3)4)14-10-18(6)30-24(29-8-2)21-15-19(31-25(28)32)11-13-22(21)27/h7-15,25-26,31-32H,2-3,27-28H2,1,4-6H3,(H,29,30)/b12-9-,18-10+,20-7+,23-14+,26-17-
InChIKeyBAZUOYQZUFQIJT-VCAQPKCASA-N
MW450.59 g/mol
LogP4.28
Rot. Bonds11

About 2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide

2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide (PubChem CID 163444065) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide
PubChem CID163444065
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide
SMILES[H]/N=C(C)\C=C/C(=C\C)O/C(=C/C=C(\C)N/C(=N\C=C)c1cc(NC(N)O)ccc1N)C(=C)C
InChIInChI=1S/C25H34N6O2/c1-7-20(12-9-17(5)26)33-23(16(3)4)14-10-18(6)30-24(29-8-2)21-15-19(31-25(28)32)11-13-22(21)27/h7-15,25-26,31-32H,2-3,27-28H2,1,4-6H3,(H,29,30)/b12-9-,18-10+,20-7+,23-14+,26-17-
InChIKeyBAZUOYQZUFQIJT-VCAQPKCASA-N
XLogP4.28
TPSA141.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 54.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide with MolForge

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Related Compounds

(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen
CID 143464432
(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane
CID 171081189
(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene
CID 143464433
(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine
CID 171081190

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide?
The IUPAC name of 2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide (CID 163444065) is 2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide?
The canonical SMILES for 2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide is [H]/N=C(C)\C=C/C(=C\C)O/C(=C/C=C(\C)N/C(=N\C=C)c1cc(NC(N)O)ccc1N)C(=C)C.
What is the InChIKey of 2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide?
The InChIKey is BAZUOYQZUFQIJT-VCAQPKCASA-N. The full InChI is InChI=1S/C25H34N6O2/c1-7-20(12-9-17(5)26)33-23(16(3)4)14-10-18(6)30-24(29-8-2)21-15-19(31-25(28)32)11-13-22(21)27/h7-15,25-26,31-32H,2-3,27-28H2,1,4-6H3,(H,29,30)/b12-9-,18-10+,20-7+,23-14+,26-17-.
What are the key properties of 2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide?
2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide has a molecular weight of 450.59 g/mol, XLogP of 4.28, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide is sourced from PubChem (CID 163444065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).