7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine

C27H28N4O4 — CID 155514346

IUPAC7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine
SMILESCOc1cc2c(Nc3ccccc3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIInChI=1S/C27H28N4O4/c1-30(19-20-10-5-3-6-11-20)14-9-15-35-26-17-23-22(16-25(26)34-2)27(24(18-28-23)31(32)33)29-21-12-7-4-8-13-21/h3-8,10-13,16-18H,9,14-15,19H2,1-2H3,(H,28,29)
InChIKeyHUMCQUBRLLEIIW-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.80
Rot. Bonds11

About 7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine

7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine (PubChem CID 155514346) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine.

Molecular Properties

Compound Name7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine
PubChem CID155514346
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine
SMILESCOc1cc2c(Nc3ccccc3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIInChI=1S/C27H28N4O4/c1-30(19-20-10-5-3-6-11-20)14-9-15-35-26-17-23-22(16-25(26)34-2)27(24(18-28-23)31(32)33)29-21-12-7-4-8-13-21/h3-8,10-13,16-18H,9,14-15,19H2,1-2H3,(H,28,29)
InChIKeyHUMCQUBRLLEIIW-UHFFFAOYSA-N
XLogP5.80
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

7-(2-chloroethoxy)-N-(2-chlorophenyl)-6-methoxy-3-nitroquinolin-4-amine
CID 175295327
6-methoxy-N-(3-methylphenyl)-7-(2-morpholin-4-ylethoxy)-3-nitroquinolin-4-amine
CID 175295319
tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate
CID 149091574
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
4-anilino-6,7-dimethoxy-N-methylquinoline-3-carboxamide
CID 127029779
N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine
CID 168873971
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
N-benzyl-N-methyl-3-naphthalen-1-yloxypropan-1-amine
CID 2182565
7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 69255583
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine
CID 122589387

Frequently Asked Questions

What is the IUPAC name of 7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine?
The IUPAC name of 7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine (CID 155514346) is 7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine.
What is the SMILES notation for 7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine?
The canonical SMILES for 7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine is COc1cc2c(Nc3ccccc3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1.
What is the InChIKey of 7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine?
The InChIKey is HUMCQUBRLLEIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-30(19-20-10-5-3-6-11-20)14-9-15-35-26-17-23-22(16-25(26)34-2)27(24(18-28-23)31(32)33)29-21-12-7-4-8-13-21/h3-8,10-13,16-18H,9,14-15,19H2,1-2H3,(H,28,29).
What are the key properties of 7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine?
7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine has a molecular weight of 472.55 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine is sourced from PubChem (CID 155514346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).