1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one

C19H27N3O3 — CID 60605793

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCCC2CCCCC21
InChIInChI=1S/C19H27N3O3/c23-19(21-14-4-6-15-5-1-2-7-18(15)21)8-3-13-20-16-9-11-17(12-10-16)22(24)25/h9-12,15,18,20H,1-8,13-14H2
InChIKeyAOINUYHFHSXQJW-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.97
Rot. Bonds6

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one (PubChem CID 60605793) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
PubChem CID60605793
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCCC2CCCCC21
InChIInChI=1S/C19H27N3O3/c23-19(21-14-4-6-15-5-1-2-7-18(15)21)8-3-13-20-16-9-11-17(12-10-16)22(24)25/h9-12,15,18,20H,1-8,13-14H2
InChIKeyAOINUYHFHSXQJW-UHFFFAOYSA-N
XLogP3.97
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(4-nitroanilino)butanoyl]pyrrolidine-2-carboxamide
CID 95339539
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 60605801
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
CID 119412131
1-(2-methylpiperazin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119472449
1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119417254
1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 56786192
2-[4-[4-(4-nitroanilino)butanoyl]thiomorpholin-3-yl]acetic acid
CID 119210504
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51653150
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid
CID 119251285

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one (CID 60605793) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one is O=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one?
The InChIKey is AOINUYHFHSXQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-19(21-14-4-6-15-5-1-2-7-18(15)21)8-3-13-20-16-9-11-17(12-10-16)22(24)25/h9-12,15,18,20H,1-8,13-14H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one has a molecular weight of 345.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one is sourced from PubChem (CID 60605793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).