(NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide

C18H19N3O3 — CID 20850720

IUPAC(NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide
SMILESCN(C)/C=N/C(=O)N1OCC2COc3ccc4ccccc4c3C21
InChIInChI=1S/C18H19N3O3/c1-20(2)11-19-18(22)21-17-13(10-24-21)9-23-15-8-7-12-5-3-4-6-14(12)16(15)17/h3-8,11,13,17H,9-10H2,1-2H3/b19-11+
InChIKeyPXWMZQZRPPTOGP-YBFXNURJSA-N
MW325.37 g/mol
LogP2.85
Rot. Bonds1

About (NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide

(NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide (PubChem CID 20850720) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide.

Molecular Properties

Compound Name(NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide
PubChem CID20850720
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide
SMILESCN(C)/C=N/C(=O)N1OCC2COc3ccc4ccccc4c3C21
InChIInChI=1S/C18H19N3O3/c1-20(2)11-19-18(22)21-17-13(10-24-21)9-23-15-8-7-12-5-3-4-6-14(12)16(15)17/h3-8,11,13,17H,9-10H2,1-2H3/b19-11+
InChIKeyPXWMZQZRPPTOGP-YBFXNURJSA-N
XLogP2.85
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide?
The IUPAC name of (NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide (CID 20850720) is (NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide.
What is the SMILES notation for (NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide?
The canonical SMILES for (NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide is CN(C)/C=N/C(=O)N1OCC2COc3ccc4ccccc4c3C21.
What is the InChIKey of (NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide?
The InChIKey is PXWMZQZRPPTOGP-YBFXNURJSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-20(2)11-19-18(22)21-17-13(10-24-21)9-23-15-8-7-12-5-3-4-6-14(12)16(15)17/h3-8,11,13,17H,9-10H2,1-2H3/b19-11+.
What are the key properties of (NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide?
(NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(dimethylaminomethylidene)-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-16-carboxamide is sourced from PubChem (CID 20850720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).