methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate

C29H31N3O4 — CID 58859707

IUPACmethyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate
SMILESCOC(=O)C(C)Nc1ccc(C(=O)N2c3ccccc3C(N(C(C)=O)c3ccccc3)CC2C)cc1
InChIInChI=1S/C29H31N3O4/c1-19-18-27(32(21(3)33)24-10-6-5-7-11-24)25-12-8-9-13-26(25)31(19)28(34)22-14-16-23(17-15-22)30-20(2)29(35)36-4/h5-17,19-20,27,30H,18H2,1-4H3
InChIKeyDFEREGIIUINWGY-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.19
Rot. Bonds6

About methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate

methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate (PubChem CID 58859707) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate
PubChem CID58859707
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Namemethyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate
SMILESCOC(=O)C(C)Nc1ccc(C(=O)N2c3ccccc3C(N(C(C)=O)c3ccccc3)CC2C)cc1
InChIInChI=1S/C29H31N3O4/c1-19-18-27(32(21(3)33)24-10-6-5-7-11-24)25-12-8-9-13-26(25)31(19)28(34)22-14-16-23(17-15-22)30-20(2)29(35)36-4/h5-17,19-20,27,30H,18H2,1-4H3
InChIKeyDFEREGIIUINWGY-UHFFFAOYSA-N
XLogP5.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate with MolForge

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Related Compounds

N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 21093097
N-(4-aminophenyl)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 58859767
N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 69427096
N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 21100551
N-[(2S,4S)-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 7097678
N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 19576143
N-[1-(3,4-difluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 58859677
methyl 2-[4-[acetyl-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]acetate
CID 68921236
3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid
CID 69427262
ethyl 2-[4-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]phenyl]acetate
CID 69425424
3-[4-[acetyl-[(4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanoic acid
CID 71029107
4-(N-acetylanilino)-2-methyl-N-phenyl-3,4-dihydro-2H-quinoline-1-carboxamide;methanol
CID 142882860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate?
The IUPAC name of methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate (CID 58859707) is methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate.
What is the SMILES notation for methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate?
The canonical SMILES for methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate is COC(=O)C(C)Nc1ccc(C(=O)N2c3ccccc3C(N(C(C)=O)c3ccccc3)CC2C)cc1.
What is the InChIKey of methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate?
The InChIKey is DFEREGIIUINWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-19-18-27(32(21(3)33)24-10-6-5-7-11-24)25-12-8-9-13-26(25)31(19)28(34)22-14-16-23(17-15-22)30-20(2)29(35)36-4/h5-17,19-20,27,30H,18H2,1-4H3.
What are the key properties of methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate?
methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate has a molecular weight of 485.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]anilino]propanoate is sourced from PubChem (CID 58859707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).