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

C22H23N5O3 — CID 3215183

IUPAC1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea
SMILESCCOc1ccc2nc(NCCNC(=O)Nc3cccc(OC)c3)c(C#N)cc2c1
InChIInChI=1S/C22H23N5O3/c1-3-30-19-7-8-20-15(12-19)11-16(14-23)21(27-20)24-9-10-25-22(28)26-17-5-4-6-18(13-17)29-2/h4-8,11-13H,3,9-10H2,1-2H3,(H,24,27)(H2,25,26,28)
InChIKeyZMBMDGLUCOXCIB-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.75
Rot. Bonds8

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

1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea (PubChem CID 3215183) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea
PubChem CID3215183
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea
SMILESCCOc1ccc2nc(NCCNC(=O)Nc3cccc(OC)c3)c(C#N)cc2c1
InChIInChI=1S/C22H23N5O3/c1-3-30-19-7-8-20-15(12-19)11-16(14-23)21(27-20)24-9-10-25-22(28)26-17-5-4-6-18(13-17)29-2/h4-8,11-13H,3,9-10H2,1-2H3,(H,24,27)(H2,25,26,28)
InChIKeyZMBMDGLUCOXCIB-UHFFFAOYSA-N
XLogP3.75
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide
CID 44754257
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-methoxypropyl)thiourea
CID 3221578
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 3221729
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide
CID 43815390
N-[2-[(3-methoxyphenyl)carbamoylamino]ethyl]acetamide
CID 47140507
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
CID 43815529
1-(3-ethoxyphenyl)-3-(3-hydroxypropyl)urea
CID 110896937
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487
2-(3-ethoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 112977809
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812140

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea (CID 3215183) is 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea is CCOc1ccc2nc(NCCNC(=O)Nc3cccc(OC)c3)c(C#N)cc2c1.
What is the InChIKey of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea?
The InChIKey is ZMBMDGLUCOXCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-3-30-19-7-8-20-15(12-19)11-16(14-23)21(27-20)24-9-10-25-22(28)26-17-5-4-6-18(13-17)29-2/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-methoxyphenyl)urea?
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea has a molecular weight of 405.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 3215183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).