N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide

C22H26N8O2 — CID 91373227

IUPACN-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide
SMILESC=CNOCc1nc2c(c(C)c(C)n3nnnc23)n1CCCCNC(=O)c1ccccc1
InChIInChI=1S/C22H26N8O2/c1-4-24-32-14-18-25-19-20(15(2)16(3)30-21(19)26-27-28-30)29(18)13-9-8-12-23-22(31)17-10-6-5-7-11-17/h4-7,10-11,24H,1,8-9,12-14H2,2-3H3,(H,23,31)
InChIKeyBMTUSBPALWBUJZ-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.47
Rot. Bonds10

About N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide

N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide (PubChem CID 91373227) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide.

Molecular Properties

Compound NameN-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide
PubChem CID91373227
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC NameN-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide
SMILESC=CNOCc1nc2c(c(C)c(C)n3nnnc23)n1CCCCNC(=O)c1ccccc1
InChIInChI=1S/C22H26N8O2/c1-4-24-32-14-18-25-19-20(15(2)16(3)30-21(19)26-27-28-30)29(18)13-9-8-12-23-22(31)17-10-6-5-7-11-17/h4-7,10-11,24H,1,8-9,12-14H2,2-3H3,(H,23,31)
InChIKeyBMTUSBPALWBUJZ-UHFFFAOYSA-N
XLogP2.47
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide with MolForge

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Related Compounds

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CID 91464354
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CID 54554566
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CID 14662167
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Frequently Asked Questions

What is the IUPAC name of N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide?
The IUPAC name of N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide (CID 91373227) is N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide.
What is the SMILES notation for N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide?
The canonical SMILES for N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide is C=CNOCc1nc2c(c(C)c(C)n3nnnc23)n1CCCCNC(=O)c1ccccc1.
What is the InChIKey of N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide?
The InChIKey is BMTUSBPALWBUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-4-24-32-14-18-25-19-20(15(2)16(3)30-21(19)26-27-28-30)29(18)13-9-8-12-23-22(31)17-10-6-5-7-11-17/h4-7,10-11,24H,1,8-9,12-14H2,2-3H3,(H,23,31).
What are the key properties of N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide?
N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide has a molecular weight of 434.50 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide is sourced from PubChem (CID 91373227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).