N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C22H30N4O3 — CID 3588845

IUPACN-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2n[nH]c3c2CC(CC(C)(C)C)CC3)cc1OC
InChIInChI=1S/C22H30N4O3/c1-22(2,3)12-14-6-8-17-16(10-14)20(25-24-17)21(27)26-23-13-15-7-9-18(28-4)19(11-15)29-5/h7,9,11,13-14H,6,8,10,12H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyBEVAQYRYJLNDKW-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.73
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 3588845) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID3588845
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2n[nH]c3c2CC(CC(C)(C)C)CC3)cc1OC
InChIInChI=1S/C22H30N4O3/c1-22(2,3)12-14-6-8-17-16(10-14)20(25-24-17)21(27)26-23-13-15-7-9-18(28-4)19(11-15)29-5/h7,9,11,13-14H,6,8,10,12H2,1-5H3,(H,24,25)(H,26,27)
InChIKeyBEVAQYRYJLNDKW-UHFFFAOYSA-N
XLogP3.73
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 136661272
5-cyclopropyl-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6867422
N-[(4-methoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 3677642
N-[(E)-(3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 6865820
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 5400047
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912847
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-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 4539174
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
(5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 136906007
N-[(Z)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 5392938

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 3588845) is N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is COc1ccc(C=NNC(=O)c2n[nH]c3c2CC(CC(C)(C)C)CC3)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is BEVAQYRYJLNDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-22(2,3)12-14-6-8-17-16(10-14)20(25-24-17)21(27)26-23-13-15-7-9-18(28-4)19(11-15)29-5/h7,9,11,13-14H,6,8,10,12H2,1-5H3,(H,24,25)(H,26,27).
What are the key properties of N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methylideneamino]-5-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 3588845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).