4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride

C19H20Cl3N3O3 — CID 67690723

IUPAC4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
SMILESCl.NCc1ccccc1CC(=O)NC1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H19Cl2N3O3.ClH/c20-12-6-13(21)18-14(7-12)23-16(19(26)27)8-15(18)24-17(25)5-10-3-1-2-4-11(10)9-22;/h1-4,6-7,15-16,23H,5,8-9,22H2,(H,24,25)(H,26,27);1H
InChIKeyGFBNWSYBCDBNTL-UHFFFAOYSA-N
MW444.75 g/mol
LogP3.54
Rot. Bonds5

About 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride

4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride (PubChem CID 67690723) has the molecular formula C19H20Cl3N3O3 and a molecular weight of 444.75 g/mol. Its IUPAC name is 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
PubChem CID67690723
Molecular FormulaC19H20Cl3N3O3
Molecular Weight444.75 g/mol
Exact Mass443.06
IUPAC Name4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
SMILESCl.NCc1ccccc1CC(=O)NC1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H19Cl2N3O3.ClH/c20-12-6-13(21)18-14(7-12)23-16(19(26)27)8-15(18)24-17(25)5-10-3-1-2-4-11(10)9-22;/h1-4,6-7,15-16,23H,5,8-9,22H2,(H,24,25)(H,26,27);1H
InChIKeyGFBNWSYBCDBNTL-UHFFFAOYSA-N
XLogP3.54
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.75
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(2R,4S)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168515
(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54157557
5,7-dichloro-4-[(2-naphthalen-2-ylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747541
(2R,4S)-4-[[2-[4-(4-aminobutyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 67690698
5,7-dichloro-4-(4-phenylbutanoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747629
5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747420
5,7-dichloro-4-(naphthalene-2-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747384
2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 19747485
(2R,4S)-5,7-dichloro-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 67691045
(2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 18652954
5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747444
methyl (2S,4S)-5,7-dichloro-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 10884071

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride?
The IUPAC name of 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride (CID 67690723) is 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride is Cl.NCc1ccccc1CC(=O)NC1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride?
The InChIKey is GFBNWSYBCDBNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3.ClH/c20-12-6-13(21)18-14(7-12)23-16(19(26)27)8-15(18)24-17(25)5-10-3-1-2-4-11(10)9-22;/h1-4,6-7,15-16,23H,5,8-9,22H2,(H,24,25)(H,26,27);1H.
What are the key properties of 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride?
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride has a molecular weight of 444.75 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 67690723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).