N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C22H22N4O4 — CID 4129367

IUPACN-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2[nH]nc3c2CCc2ccccc2-3)c(OC)c1OC
InChIInChI=1S/C22H22N4O4/c1-28-17-11-9-14(20(29-2)21(17)30-3)12-23-26-22(27)19-16-10-8-13-6-4-5-7-15(13)18(16)24-25-19/h4-7,9,11-12H,8,10H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyROEADHVCEYLAJZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.96
Rot. Bonds6

About N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 4129367) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID4129367
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2[nH]nc3c2CCc2ccccc2-3)c(OC)c1OC
InChIInChI=1S/C22H22N4O4/c1-28-17-11-9-14(20(29-2)21(17)30-3)12-23-26-22(27)19-16-10-8-13-6-4-5-7-15(13)18(16)24-25-19/h4-7,9,11-12H,8,10H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyROEADHVCEYLAJZ-UHFFFAOYSA-N
XLogP2.96
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(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-[(2-fluorophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 761334
N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6900050
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 5402667
N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 1185033
N-[[4-(diethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 4522877
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 4539174
N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 90486461
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862145
N-[(E)-(3-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862137
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 44721881

Frequently Asked Questions

What is the IUPAC name of N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 4129367) is N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is COc1ccc(C=NNC(=O)c2[nH]nc3c2CCc2ccccc2-3)c(OC)c1OC.
What is the InChIKey of N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is ROEADHVCEYLAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-28-17-11-9-14(20(29-2)21(17)30-3)12-23-26-22(27)19-16-10-8-13-6-4-5-7-15(13)18(16)24-25-19/h4-7,9,11-12H,8,10H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 4129367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).