N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide

C23H27N3O4 — CID 70685024

IUPACN-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(N)cc3)c(=O)[nH]c12
InChIInChI=1S/C23H27N3O4/c1-3-4-13-30-21-19(29-2)10-7-16-14-18(23(28)26-20(16)21)22(27)25-12-11-15-5-8-17(24)9-6-15/h5-10,14H,3-4,11-13,24H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyDUHKNPFUZICFJG-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.27
Rot. Bonds9

About N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide

N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (PubChem CID 70685024) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
PubChem CID70685024
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
SMILESCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(N)cc3)c(=O)[nH]c12
InChIInChI=1S/C23H27N3O4/c1-3-4-13-30-21-19(29-2)10-7-16-14-18(23(28)26-20(16)21)22(27)25-12-11-15-5-8-17(24)9-6-15/h5-10,14H,3-4,11-13,24H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyDUHKNPFUZICFJG-UHFFFAOYSA-N
XLogP3.27
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
CID 11626344
8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
CID 56673163
N-(2-aminophenyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
CID 11509456
N-(1,3-benzodioxol-5-yl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
CID 91347123
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 55694019
N-tert-butyl-7-methoxy-2-oxo-8-phenylmethoxy-1H-quinoline-3-carboxamide
CID 142970025
2,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 18189798
N-[2-(4-aminophenyl)ethyl]-2-hydroxy-4-methoxybenzamide
CID 61220987
N-[2-(4-aminophenyl)ethyl]-3-hydroxy-4-methoxybenzamide
CID 79737144
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
5-amino-2-methoxy-N-(2-pyridin-4-ylethyl)benzamide
CID 61104069
N-tert-butyl-7-methoxy-2-oxo-8-[2-oxo-2-(propan-2-ylamino)ethoxy]-1H-quinoline-3-carboxamide
CID 142970240

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide (CID 70685024) is N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is CCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(N)cc3)c(=O)[nH]c12.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
The InChIKey is DUHKNPFUZICFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-3-4-13-30-21-19(29-2)10-7-16-14-18(23(28)26-20(16)21)22(27)25-12-11-15-5-8-17(24)9-6-15/h5-10,14H,3-4,11-13,24H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide?
N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 70685024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).