3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide

C21H24N4O3 — CID 99885510

IUPAC3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
SMILESC[C@@H]1CC(C)(C)N(C)c2ccc(/C=N\NC(=O)c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C21H24N4O3/c1-14-12-21(2,3)24(4)19-9-8-15(10-18(14)19)13-22-23-20(26)16-6-5-7-17(11-16)25(27)28/h5-11,13-14H,12H2,1-4H3,(H,23,26)/b22-13-/t14-/m1/s1
InChIKeySMKDCFAMCKIXNI-BXSODOALSA-N
MW380.45 g/mol
LogP4.08
Rot. Bonds4

About 3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide

3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide (PubChem CID 99885510) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
PubChem CID99885510
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
SMILESC[C@@H]1CC(C)(C)N(C)c2ccc(/C=N\NC(=O)c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C21H24N4O3/c1-14-12-21(2,3)24(4)19-9-8-15(10-18(14)19)13-22-23-20(26)16-6-5-7-17(11-16)25(27)28/h5-11,13-14H,12H2,1-4H3,(H,23,26)/b22-13-/t14-/m1/s1
InChIKeySMKDCFAMCKIXNI-BXSODOALSA-N
XLogP4.08
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885482
3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858309
N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 133170197
4-methyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858351
4-fluoro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885492
4-chloro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885631
4-chloro-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170286
3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858239
2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133170304
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885591
N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide
CID 133170583
N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide
CID 50862900

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide (CID 99885510) is 3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide is C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N\NC(=O)c3cccc([N+](=O)[O-])c3)cc21.
What is the InChIKey of 3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The InChIKey is SMKDCFAMCKIXNI-BXSODOALSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-12-21(2,3)24(4)19-9-8-15(10-18(14)19)13-22-23-20(26)16-6-5-7-17(11-16)25(27)28/h5-11,13-14H,12H2,1-4H3,(H,23,26)/b22-13-/t14-/m1/s1.
What are the key properties of 3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide has a molecular weight of 380.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide is sourced from PubChem (CID 99885510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).