N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane

C26H30N4O2 — CID 143247659

IUPACN-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane
SMILESCC.CC1=C/c2c([nH]c(=O)n2Cc2ccc(C(=O)Nc3ccccc3N)cc2)CC/C=C\1
InChIInChI=1S/C24H24N4O2.C2H6/c1-16-6-2-4-9-21-22(14-16)28(24(30)27-21)15-17-10-12-18(13-11-17)23(29)26-20-8-5-3-7-19(20)25;1-2/h2-3,5-8,10-14H,4,9,15,25H2,1H3,(H,26,29)(H,27,30);1-2H3/b6-2-,16-14-;
InChIKeySCOLPTYOZNWFAU-HYFBZTFRSA-N
MW430.55 g/mol
LogP4.99
Rot. Bonds4

About N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane

N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane (PubChem CID 143247659) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane
PubChem CID143247659
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC NameN-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane
SMILESCC.CC1=C/c2c([nH]c(=O)n2Cc2ccc(C(=O)Nc3ccccc3N)cc2)CC/C=C\1
InChIInChI=1S/C24H24N4O2.C2H6/c1-16-6-2-4-9-21-22(14-16)28(24(30)27-21)15-17-10-12-18(13-11-17)23(29)26-20-8-5-3-7-19(20)25;1-2/h2-3,5-8,10-14H,4,9,15,25H2,1H3,(H,26,29)(H,27,30);1-2H3/b6-2-,16-14-;
InChIKeySCOLPTYOZNWFAU-HYFBZTFRSA-N
XLogP4.99
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane?
The IUPAC name of N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane (CID 143247659) is N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane?
The canonical SMILES for N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane is CC.CC1=C/c2c([nH]c(=O)n2Cc2ccc(C(=O)Nc3ccccc3N)cc2)CC/C=C\1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane?
The InChIKey is SCOLPTYOZNWFAU-HYFBZTFRSA-N. The full InChI is InChI=1S/C24H24N4O2.C2H6/c1-16-6-2-4-9-21-22(14-16)28(24(30)27-21)15-17-10-12-18(13-11-17)23(29)26-20-8-5-3-7-19(20)25;1-2/h2-3,5-8,10-14H,4,9,15,25H2,1H3,(H,26,29)(H,27,30);1-2H3/b6-2-,16-14-;.
What are the key properties of N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane?
N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane has a molecular weight of 430.55 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(4Z,6Z)-5-methyl-2-oxo-8,9-dihydro-1H-cycloocta[d]imidazol-3-yl]methyl]benzamide;ethane is sourced from PubChem (CID 143247659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).