N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide

C26H26N6O3 — CID 162366267

IUPACN-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide
SMILESCCOc1ccccc1CNC(=O)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1
InChIInChI=1S/C26H26N6O3/c1-2-34-22-9-4-3-6-19(22)15-29-26(33)18-7-5-8-20(14-18)28-17-24-30-31-25-21-10-11-27-16-23(21)35-13-12-32(24)25/h3-11,14,16,28H,2,12-13,15,17H2,1H3,(H,29,33)
InChIKeyLARIMGQSQPAATF-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.67
Rot. Bonds8

About N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide

N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide (PubChem CID 162366267) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide
PubChem CID162366267
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC NameN-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide
SMILESCCOc1ccccc1CNC(=O)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1
InChIInChI=1S/C26H26N6O3/c1-2-34-22-9-4-3-6-19(22)15-29-26(33)18-7-5-8-20(14-18)28-17-24-30-31-25-21-10-11-27-16-23(21)35-13-12-32(24)25/h3-11,14,16,28H,2,12-13,15,17H2,1H3,(H,29,33)
InChIKeyLARIMGQSQPAATF-UHFFFAOYSA-N
XLogP3.67
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide with MolForge

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Related Compounds

3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 162366001
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
methyl 3-[(2-ethoxyphenyl)methylamino]benzoate
CID 43217510
N-(3,4-dihydro-1H-isochromen-5-ylmethyl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579150
N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365577
3,4-diethoxy-N-[(2-ethoxyphenyl)methyl]benzamide
CID 71822422
N-[(2-methoxy-3-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579062
N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166874829
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365893
N-[(3-methyl-2-pyridinyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-ylmethylamino)benzamide
CID 166874837
N-[(2-ethoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 47367776
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 166579215

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide (CID 162366267) is N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide is CCOc1ccccc1CNC(=O)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide?
The InChIKey is LARIMGQSQPAATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-2-34-22-9-4-3-6-19(22)15-29-26(33)18-7-5-8-20(14-18)28-17-24-30-31-25-21-10-11-27-16-23(21)35-13-12-32(24)25/h3-11,14,16,28H,2,12-13,15,17H2,1H3,(H,29,33).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide?
N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide has a molecular weight of 470.53 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-3-(9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-ylmethylamino)benzamide is sourced from PubChem (CID 162366267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).