2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride

C47H67Cl2N7O6 — CID 174871279

IUPAC2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride
SMILESCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl.Cl.Nc1ccccc1C(=O)O
InChIInChI=1S/2C20H29N3O2.C7H7NO2.2ClH/c2*1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;8-6-4-2-1-3-5(6)7(9)10;;/h2*8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1-4H,8H2,(H,9,10);2*1H
InChIKeyPPELRCZXFDAPOY-UHFFFAOYSA-N
MW897.00 g/mol
LogP8.78
Rot. Bonds21

About 2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride

2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride (PubChem CID 174871279) has the molecular formula C47H67Cl2N7O6 and a molecular weight of 897.00 g/mol. Its IUPAC name is 2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride.

Molecular Properties

Compound Name2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride
PubChem CID174871279
Molecular FormulaC47H67Cl2N7O6
Molecular Weight897.00 g/mol
Exact Mass895.45
IUPAC Name2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride
SMILESCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl.Cl.Nc1ccccc1C(=O)O
InChIInChI=1S/2C20H29N3O2.C7H7NO2.2ClH/c2*1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;8-6-4-2-1-3-5(6)7(9)10;;/h2*8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1-4H,8H2,(H,9,10);2*1H
InChIKeyPPELRCZXFDAPOY-UHFFFAOYSA-N
XLogP8.78
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.00
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-butoxyquinoline-4-carboxamide;ethane
CID 143047297
N-[2-(dimethylamino)ethyl]-2-hexoxyquinoline-4-carboxamide
CID 156634614
N-[2-(diethylamino)ethyl]-2-(2,2,2-trifluoroethoxy)quinoline-4-carboxamide
CID 155529565
2-chloro-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CID 13255244
N-[2-(diethylamino)ethyl]-2-phenylquinoline-4-carboxamide
CID 2322323
2-[2-(diethylamino)ethoxy]-N-(2,6-dimethylphenyl)quinoline-4-carboxamide
CID 28239
2-[2-(diethylamino)ethylcarbamoyl]benzoic acid
CID 17218370
N-[2-(diethylamino)ethyl]-2-(2-methoxypyrimidin-5-yl)quinoline-4-carboxamide
CID 155555807
2-[2-(dimethylamino)ethoxy]quinoline-4-carboxylic acid
CID 61104780
2-(3-hydroxypropoxy)quinoline-4-carboxylic acid
CID 43332241
2-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]quinoline-4-carboxamide
CID 62640770
2-pentoxyquinoline-4-carbonyl chloride
CID 10423651

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride?
The IUPAC name of 2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride (CID 174871279) is 2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride.
What is the SMILES notation for 2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride?
The canonical SMILES for 2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride is CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl.Cl.Nc1ccccc1C(=O)O.
What is the InChIKey of 2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride?
The InChIKey is PPELRCZXFDAPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H29N3O2.C7H7NO2.2ClH/c2*1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;8-6-4-2-1-3-5(6)7(9)10;;/h2*8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1-4H,8H2,(H,9,10);2*1H.
What are the key properties of 2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride?
2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride has a molecular weight of 897.00 g/mol, XLogP of 8.78, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;bis(2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide);dihydrochloride is sourced from PubChem (CID 174871279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).