N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide

C28H33N7O2 — CID 135141890

IUPACN-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)C(Nc2ccc(/C(=N/N)N(C)N)cc2)CC(C)N3C(C)=O)c1
InChIInChI=1S/C28H33N7O2/c1-17-14-26(32-23-11-8-20(9-12-23)28(33-29)34(4)30)25-16-22(10-13-27(25)35(17)19(3)37)21-6-5-7-24(15-21)31-18(2)36/h5-13,15-17,26,32H,14,29-30H2,1-4H3,(H,31,36)/b33-28-
InChIKeyNUAZLNZTJINUGX-MDVFONAFSA-N
MW499.62 g/mol
LogP4.04
Rot. Bonds5

About N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide

N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (PubChem CID 135141890) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
PubChem CID135141890
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC NameN-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)C(Nc2ccc(/C(=N/N)N(C)N)cc2)CC(C)N3C(C)=O)c1
InChIInChI=1S/C28H33N7O2/c1-17-14-26(32-23-11-8-20(9-12-23)28(33-29)34(4)30)25-16-22(10-13-27(25)35(17)19(3)37)21-6-5-7-24(15-21)31-18(2)36/h5-13,15-17,26,32H,14,29-30H2,1-4H3,(H,31,36)/b33-28-
InChIKeyNUAZLNZTJINUGX-MDVFONAFSA-N
XLogP4.04
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135141487
N-[3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135125424
methyl 3-[[(2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoate
CID 135124566
N-[3-[(2S,4R)-1-acetyl-2-methyl-4-[4-(1-methyltetrazol-5-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135125526
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 153457465
1-[(2S,4R)-6-[3-(cyclopropylmethylamino)phenyl]-4-[4-(1-methoxyethenyl)anilino]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 157399598
4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 71468142
4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 67205954
methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 70309575
1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719858
4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane
CID 176970174

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide (CID 135141890) is N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc3c(c2)C(Nc2ccc(/C(=N/N)N(C)N)cc2)CC(C)N3C(C)=O)c1.
What is the InChIKey of N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
The InChIKey is NUAZLNZTJINUGX-MDVFONAFSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-17-14-26(32-23-11-8-20(9-12-23)28(33-29)34(4)30)25-16-22(10-13-27(25)35(17)19(3)37)21-6-5-7-24(15-21)31-18(2)36/h5-13,15-17,26,32H,14,29-30H2,1-4H3,(H,31,36)/b33-28-.
What are the key properties of N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide?
N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide has a molecular weight of 499.62 g/mol, XLogP of 4.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide is sourced from PubChem (CID 135141890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).