N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide

C20H26N4O2 — CID 44754257

IUPACN-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide
SMILESCCOc1ccc2nc(NCCNC(=O)CC(C)(C)C)c(C#N)cc2c1
InChIInChI=1S/C20H26N4O2/c1-5-26-16-6-7-17-14(11-16)10-15(13-21)19(24-17)23-9-8-22-18(25)12-20(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyCPWAUQOLESZNDP-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.47
Rot. Bonds7

About N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide

N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide (PubChem CID 44754257) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide
PubChem CID44754257
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide
SMILESCCOc1ccc2nc(NCCNC(=O)CC(C)(C)C)c(C#N)cc2c1
InChIInChI=1S/C20H26N4O2/c1-5-26-16-6-7-17-14(11-16)10-15(13-21)19(24-17)23-9-8-22-18(25)12-20(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyCPWAUQOLESZNDP-UHFFFAOYSA-N
XLogP3.47
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea
CID 43813688
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 3221564
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea
CID 3215183
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221578
N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide
CID 3288689
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide
CID 43815390
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
CID 43815529
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 3221729
N-[2-[(6-ethoxy-3-methylquinolin-2-yl)amino]ethyl]-2-ethylbutanamide
CID 3213315
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetamide
CID 865483
N-[2-[(6-ethoxy-3-methylquinolin-2-yl)amino]ethyl]cyclopropanecarboxamide
CID 652221

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide (CID 44754257) is N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide is CCOc1ccc2nc(NCCNC(=O)CC(C)(C)C)c(C#N)cc2c1.
What is the InChIKey of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide?
The InChIKey is CPWAUQOLESZNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-5-26-16-6-7-17-14(11-16)10-15(13-21)19(24-17)23-9-8-22-18(25)12-20(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide?
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide has a molecular weight of 354.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 44754257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).