4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid

C21H24N2O3 — CID 153348024

IUPAC4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid
SMILESCCC(=O)N1c2ccccc2[C@H](NCc2ccc(C(=O)O)cc2)C[C@@H]1C
InChIInChI=1S/C21H24N2O3/c1-3-20(24)23-14(2)12-18(17-6-4-5-7-19(17)23)22-13-15-8-10-16(11-9-15)21(25)26/h4-11,14,18,22H,3,12-13H2,1-2H3,(H,25,26)/t14-,18+/m0/s1
InChIKeyAIUCFGOPNSSKBL-KBXCAEBGSA-N
MW352.43 g/mol
LogP3.75
Rot. Bonds5

About 4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid

4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid (PubChem CID 153348024) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid
PubChem CID153348024
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid
SMILESCCC(=O)N1c2ccccc2[C@H](NCc2ccc(C(=O)O)cc2)C[C@@H]1C
InChIInChI=1S/C21H24N2O3/c1-3-20(24)23-14(2)12-18(17-6-4-5-7-19(17)23)22-13-15-8-10-16(11-9-15)21(25)26/h4-11,14,18,22H,3,12-13H2,1-2H3,(H,25,26)/t14-,18+/m0/s1
InChIKeyAIUCFGOPNSSKBL-KBXCAEBGSA-N
XLogP3.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]-2-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]methylamino]acetamide
CID 153347821
1-[2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548220
methyl 8-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]octanoate
CID 153347882
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanamide
CID 160893183
3-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]amino]propylcarbamic acid
CID 175077923
[1-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzoyl]azetidin-3-yl]carbamic acid
CID 175073231
N-[(2R,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
CID 1315658
2-amino-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetamide
CID 153348007
1-[2-methyl-4-[(6-methyl-3-pyridinyl)amino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548227
N-(2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl)-N-phenylpropanamide
CID 3103979
N-[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 1100225
N-(3-aminopropyl)-4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]benzamide;hydrochloride
CID 153347898

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid (CID 153348024) is 4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid is CCC(=O)N1c2ccccc2[C@H](NCc2ccc(C(=O)O)cc2)C[C@@H]1C.
What is the InChIKey of 4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid?
The InChIKey is AIUCFGOPNSSKBL-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-20(24)23-14(2)12-18(17-6-4-5-7-19(17)23)22-13-15-8-10-16(11-9-15)21(25)26/h4-11,14,18,22H,3,12-13H2,1-2H3,(H,25,26)/t14-,18+/m0/s1.
What are the key properties of 4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid?
4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 153348024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).