N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide

C26H29N7 — CID 170610446

IUPACN-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide
SMILESC=C(NC/C(=N/C)NCC)c1ccc(-c2nc3cnc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C26H29N7/c1-4-28-23(27-3)15-29-16(2)17-9-11-18(12-10-17)25-20-8-6-5-7-19(20)24-21-13-31-33-26(21)30-14-22(24)32-25/h9-14,29H,2,4-8,15H2,1,3H3,(H,27,28)(H,30,31,33)
InChIKeyPCKQGMBADWCRCK-UHFFFAOYSA-N
MW439.57 g/mol
LogP4.25
Rot. Bonds6

About N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide

N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide (PubChem CID 170610446) has the molecular formula C26H29N7 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide
PubChem CID170610446
Molecular FormulaC26H29N7
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC NameN-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide
SMILESC=C(NC/C(=N/C)NCC)c1ccc(-c2nc3cnc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C26H29N7/c1-4-28-23(27-3)15-29-16(2)17-9-11-18(12-10-17)25-20-8-6-5-7-19(20)24-21-13-31-33-26(21)30-14-22(24)32-25/h9-14,29H,2,4-8,15H2,1,3H3,(H,27,28)(H,30,31,33)
InChIKeyPCKQGMBADWCRCK-UHFFFAOYSA-N
XLogP4.25
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide?
The IUPAC name of N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide (CID 170610446) is N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide.
What is the SMILES notation for N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide?
The canonical SMILES for N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide is C=C(NC/C(=N/C)NCC)c1ccc(-c2nc3cnc4[nH]ncc4c3c3c2CCCC3)cc1.
What is the InChIKey of N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide?
The InChIKey is PCKQGMBADWCRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7/c1-4-28-23(27-3)15-29-16(2)17-9-11-18(12-10-17)25-20-8-6-5-7-19(20)24-21-13-31-33-26(21)30-14-22(24)32-25/h9-14,29H,2,4-8,15H2,1,3H3,(H,27,28)(H,30,31,33).
What are the key properties of N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide?
N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide has a molecular weight of 439.57 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-methyl-2-[1-[4-(9,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),8,10,12,15-hexaen-8-yl)phenyl]ethenylamino]ethanimidamide is sourced from PubChem (CID 170610446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).