2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride

C20H22Cl3N3O3 — CID 70367980

IUPAC2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride
SMILESCCC(=O)N(c1ccc(CN)cc1)C1(C(=O)O)CCc2c(Cl)cc(Cl)cc2N1.Cl
InChIInChI=1S/C20H21Cl2N3O3.ClH/c1-2-18(26)25(14-5-3-12(11-23)4-6-14)20(19(27)28)8-7-15-16(22)9-13(21)10-17(15)24-20;/h3-6,9-10,24H,2,7-8,11,23H2,1H3,(H,27,28);1H
InChIKeyFSQROKJUVQEBOY-UHFFFAOYSA-N
MW458.77 g/mol
LogP4.46
Rot. Bonds5

About 2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride

2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride (PubChem CID 70367980) has the molecular formula C20H22Cl3N3O3 and a molecular weight of 458.77 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride
PubChem CID70367980
Molecular FormulaC20H22Cl3N3O3
Molecular Weight458.77 g/mol
Exact Mass457.07
IUPAC Name2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride
SMILESCCC(=O)N(c1ccc(CN)cc1)C1(C(=O)O)CCc2c(Cl)cc(Cl)cc2N1.Cl
InChIInChI=1S/C20H21Cl2N3O3.ClH/c1-2-18(26)25(14-5-3-12(11-23)4-6-14)20(19(27)28)8-7-15-16(22)9-13(21)10-17(15)24-20;/h3-6,9-10,24H,2,7-8,11,23H2,1H3,(H,27,28);1H
InChIKeyFSQROKJUVQEBOY-UHFFFAOYSA-N
XLogP4.46
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.77
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride (CID 70367980) is 2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride is CCC(=O)N(c1ccc(CN)cc1)C1(C(=O)O)CCc2c(Cl)cc(Cl)cc2N1.Cl.
What is the InChIKey of 2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride?
The InChIKey is FSQROKJUVQEBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3.ClH/c1-2-18(26)25(14-5-3-12(11-23)4-6-14)20(19(27)28)8-7-15-16(22)9-13(21)10-17(15)24-20;/h3-6,9-10,24H,2,7-8,11,23H2,1H3,(H,27,28);1H.
What are the key properties of 2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride?
2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride has a molecular weight of 458.77 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70367980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).