(2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide

C26H29N3O2 — CID 44562760

IUPAC(2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C26H29N3O2/c1-4-23-18(2)25(27-19-10-6-5-7-11-19)22-12-8-9-13-24(22)29(23)26(30)28-20-14-16-21(31-3)17-15-20/h5-18,23,25,27H,4H2,1-3H3,(H,28,30)/t18-,23-,25+/m1/s1
InChIKeyWBTPSWAFEQSRPC-MQVPCNEGSA-N
MW415.54 g/mol
LogP6.32
Rot. Bonds5

About (2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide

(2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 44562760) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID44562760
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C26H29N3O2/c1-4-23-18(2)25(27-19-10-6-5-7-11-19)22-12-8-9-13-24(22)29(23)26(30)28-20-14-16-21(31-3)17-15-20/h5-18,23,25,27H,4H2,1-3H3,(H,28,30)/t18-,23-,25+/m1/s1
InChIKeyWBTPSWAFEQSRPC-MQVPCNEGSA-N
XLogP6.32
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of (2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide (CID 44562760) is (2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide is CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of (2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is WBTPSWAFEQSRPC-MQVPCNEGSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-4-23-18(2)25(27-19-10-6-5-7-11-19)22-12-8-9-13-24(22)29(23)26(30)28-20-14-16-21(31-3)17-15-20/h5-18,23,25,27H,4H2,1-3H3,(H,28,30)/t18-,23-,25+/m1/s1.
What are the key properties of (2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide?
(2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 44562760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).