1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea

C22H23N5O2 — CID 646981

IUPAC1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea
SMILESCCOc1ccc2nc(NCCNC(=O)Nc3cccc(C)c3)c(C#N)cc2c1
InChIInChI=1S/C22H23N5O2/c1-3-29-19-7-8-20-16(13-19)12-17(14-23)21(27-20)24-9-10-25-22(28)26-18-6-4-5-15(2)11-18/h4-8,11-13H,3,9-10H2,1-2H3,(H,24,27)(H2,25,26,28)
InChIKeyDZAOCAVTPRLLJV-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.05
Rot. Bonds7

About 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea

1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea (PubChem CID 646981) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea
PubChem CID646981
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea
SMILESCCOc1ccc2nc(NCCNC(=O)Nc3cccc(C)c3)c(C#N)cc2c1
InChIInChI=1S/C22H23N5O2/c1-3-29-19-7-8-20-16(13-19)12-17(14-23)21(27-20)24-9-10-25-22(28)26-18-6-4-5-15(2)11-18/h4-8,11-13H,3,9-10H2,1-2H3,(H,24,27)(H2,25,26,28)
InChIKeyDZAOCAVTPRLLJV-UHFFFAOYSA-N
XLogP4.05
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
2-Amino-N-[4-(2-Amino-1-Benzyl-3-Cyano-Indol-5-Yl)oxyphenyl]acetamide
CID 91668553
7-[[3-[2-(Dimethylamino)ethyl]phenoxy]methyl]quinolin-2-Amine
CID 91971381
7-[[3-[2-(Methylamino)ethyl]phenoxy]methyl]quinolin-2-Amine
CID 91971382
7-[[3-[(Dimethylamino)methyl]phenoxy]methyl]quinolin-2-Amine
CID 91971383
7-[[3-(Methylaminomethyl)phenoxy]methyl]quinolin-2-Amine
CID 91971384
7-[[3-(Aminomethyl)phenoxy]methyl]quinolin-2-Amine
CID 91971385
4-Methyl-7-({3-[(Methylamino)methyl]phenoxy}methyl)quinolin-2-Amine
CID 124136836
3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[2-(Methylamino)ethyl]benzonitrile
CID 124136845
3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[(Methylamino)methyl]benzonitrile
CID 124136858
3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[(2r)-2-(Methylamino)propyl]benzonitrile
CID 124136872
3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[(2s)-2-(Methylamino)propyl]benzonitrile
CID 124136901

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea (CID 646981) is 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea is CCOc1ccc2nc(NCCNC(=O)Nc3cccc(C)c3)c(C#N)cc2c1.
What is the InChIKey of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea?
The InChIKey is DZAOCAVTPRLLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-3-29-19-7-8-20-16(13-19)12-17(14-23)21(27-20)24-9-10-25-22(28)26-18-6-4-5-15(2)11-18/h4-8,11-13H,3,9-10H2,1-2H3,(H,24,27)(H2,25,26,28).
What are the key properties of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea?
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea has a molecular weight of 389.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 646981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).