benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C26H26N2O3 — CID 46878931

IUPACbenzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)N(c1ccccc1)C1CC(C)N(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C26H26N2O3/c1-19-17-25(28(20(2)29)22-13-7-4-8-14-22)23-15-9-10-16-24(23)27(19)26(30)31-18-21-11-5-3-6-12-21/h3-16,19,25H,17-18H2,1-2H3
InChIKeySGMQSXYNZSKAJM-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.72
Rot. Bonds4

About benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 46878931) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID46878931
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Namebenzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)N(c1ccccc1)C1CC(C)N(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C26H26N2O3/c1-19-17-25(28(20(2)29)22-13-7-4-8-14-22)23-15-9-10-16-24(23)27(19)26(30)31-18-21-11-5-3-6-12-21/h3-16,19,25H,17-18H2,1-2H3
InChIKeySGMQSXYNZSKAJM-UHFFFAOYSA-N
XLogP5.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 46878931) is benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is SGMQSXYNZSKAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-19-17-25(28(20(2)29)22-13-7-4-8-14-22)23-15-9-10-16-24(23)27(19)26(30)31-18-21-11-5-3-6-12-21/h3-16,19,25H,17-18H2,1-2H3.
What are the key properties of benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(N-acetylanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 46878931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).