2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid

C24H26N2O3 — CID 177167400

IUPAC2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(OCC3CC3)c(C)nc2c1
InChIInChI=1S/C24H26N2O3/c1-14-10-19(15(2)25-21-7-5-4-6-18(21)24(27)28)20-12-23(29-13-17-8-9-17)16(3)26-22(20)11-14/h4-7,10-12,15,17,25H,8-9,13H2,1-3H3,(H,27,28)
InChIKeyIXMCBBKTUCBNQQ-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.51
Rot. Bonds7

About 2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid

2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid (PubChem CID 177167400) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
PubChem CID177167400
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(OCC3CC3)c(C)nc2c1
InChIInChI=1S/C24H26N2O3/c1-14-10-19(15(2)25-21-7-5-4-6-18(21)24(27)28)20-12-23(29-13-17-8-9-17)16(3)26-22(20)11-14/h4-7,10-12,15,17,25H,8-9,13H2,1-3H3,(H,27,28)
InChIKeyIXMCBBKTUCBNQQ-UHFFFAOYSA-N
XLogP5.51
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167586
2-[[(1S)-1-[2-chloro-7-methyl-3-(oxan-4-yl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167676
2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167296
2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167659
3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 177167505
2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521393
2-[[(1R)-1-(3,7-dimethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]amino]benzoic acid
CID 171839114
2-[[(1R)-1-[7-methyl-3-(oxan-4-yl)-2-(trifluoromethyl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167449
2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521554
2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521331
2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid
CID 177167473
2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid
CID 177167349

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid (CID 177167400) is 2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2cc(OCC3CC3)c(C)nc2c1.
What is the InChIKey of 2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid?
The InChIKey is IXMCBBKTUCBNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-14-10-19(15(2)25-21-7-5-4-6-18(21)24(27)28)20-12-23(29-13-17-8-9-17)16(3)26-22(20)11-14/h4-7,10-12,15,17,25H,8-9,13H2,1-3H3,(H,27,28).
What are the key properties of 2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid?
2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid has a molecular weight of 390.48 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid is sourced from PubChem (CID 177167400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).