2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate

C33H31N3O3 — CID 2336394

IUPAC2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)cc1
InChIInChI=1S/C33H31N3O3/c1-3-36(4-2)20-21-39-33(38)24-16-18-25(19-17-24)34-32(37)29-22-31(35-30-15-8-7-13-28(29)30)27-14-9-11-23-10-5-6-12-26(23)27/h5-19,22H,3-4,20-21H2,1-2H3,(H,34,37)
InChIKeyIGKUMILQIKEDJR-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.81
Rot. Bonds9

About 2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate

2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate (PubChem CID 2336394) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate
PubChem CID2336394
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)cc1
InChIInChI=1S/C33H31N3O3/c1-3-36(4-2)20-21-39-33(38)24-16-18-25(19-17-24)34-32(37)29-22-31(35-30-15-8-7-13-28(29)30)27-14-9-11-23-10-5-6-12-26(23)27/h5-19,22H,3-4,20-21H2,1-2H3,(H,34,37)
InChIKeyIGKUMILQIKEDJR-UHFFFAOYSA-N
XLogP6.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(diethylamino)ethyl 4-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]benzoate
CID 2371457
ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate
CID 22427756
ethyl 4-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]benzoate
CID 4580773
N-(2-ethoxyphenyl)-2-naphthalen-1-ylquinoline-4-carboxamide
CID 2353296
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2087793
1-(2-naphthalen-1-ylquinolin-4-yl)ethanone
CID 140742402
methyl 4-[(2-pyridin-2-ylquinoline-4-carbonyl)amino]benzoate
CID 2220860
methyl 4-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]benzoate
CID 3464523
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
N-[2-(diethylamino)ethyl]-2-phenylquinoline-4-carboxamide
CID 2322323
pentyl 4-(naphthalene-1-carbonylamino)benzoate
CID 19203532
2-(2-methylphenyl)-N-[3-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 3276867

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate (CID 2336394) is 2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate?
The InChIKey is IGKUMILQIKEDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-3-36(4-2)20-21-39-33(38)24-16-18-25(19-17-24)34-32(37)29-22-31(35-30-15-8-7-13-28(29)30)27-14-9-11-23-10-5-6-12-26(23)27/h5-19,22H,3-4,20-21H2,1-2H3,(H,34,37).
What are the key properties of 2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate?
2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate has a molecular weight of 517.63 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[(2-naphthalen-1-ylquinoline-4-carbonyl)amino]benzoate is sourced from PubChem (CID 2336394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).