N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C22H20N4O — CID 90486461

IUPACN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCC(/C=N/NC(=O)c1[nH]nc2c1CCc1ccccc1-2)=C\c1ccccc1
InChIInChI=1S/C22H20N4O/c1-15(13-16-7-3-2-4-8-16)14-23-26-22(27)21-19-12-11-17-9-5-6-10-18(17)20(19)24-25-21/h2-10,13-14H,11-12H2,1H3,(H,24,25)(H,26,27)/b15-13+,23-14+
InChIKeyXPNCHCDCLKJIPF-SZHYUCCRSA-N
MW356.43 g/mol
LogP3.99
Rot. Bonds4

About N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 90486461) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID90486461
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC NameN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCC(/C=N/NC(=O)c1[nH]nc2c1CCc1ccccc1-2)=C\c1ccccc1
InChIInChI=1S/C22H20N4O/c1-15(13-16-7-3-2-4-8-16)14-23-26-22(27)21-19-12-11-17-9-5-6-10-18(17)20(19)24-25-21/h2-10,13-14H,11-12H2,1H3,(H,24,25)(H,26,27)/b15-13+,23-14+
InChIKeyXPNCHCDCLKJIPF-SZHYUCCRSA-N
XLogP3.99
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 44721881
N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 696865
N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 1185033
N-[(2-fluorophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 761334
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 5402667
N-[[4-(diethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 4522877
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 5450346
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862138
N-[(E)-(3-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862137
N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6900050
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 4129367
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862145

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 90486461) is N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is CC(/C=N/NC(=O)c1[nH]nc2c1CCc1ccccc1-2)=C\c1ccccc1.
What is the InChIKey of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is XPNCHCDCLKJIPF-SZHYUCCRSA-N. The full InChI is InChI=1S/C22H20N4O/c1-15(13-16-7-3-2-4-8-16)14-23-26-22(27)21-19-12-11-17-9-5-6-10-18(17)20(19)24-25-21/h2-10,13-14H,11-12H2,1H3,(H,24,25)(H,26,27)/b15-13+,23-14+.
What are the key properties of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 90486461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).