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

C21H21N5O2 — CID 654684

IUPAC1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea
SMILESCCOc1ccc2nc(NCCNC(=O)Nc3ccccc3)c(C#N)cc2c1
InChIInChI=1S/C21H21N5O2/c1-2-28-18-8-9-19-15(13-18)12-16(14-22)20(26-19)23-10-11-24-21(27)25-17-6-4-3-5-7-17/h3-9,12-13H,2,10-11H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyTTZVVXSANDEULP-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.74
Rot. Bonds7

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

1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea (PubChem CID 654684) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea
PubChem CID654684
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea
SMILESCCOc1ccc2nc(NCCNC(=O)Nc3ccccc3)c(C#N)cc2c1
InChIInChI=1S/C21H21N5O2/c1-2-28-18-8-9-19-15(13-18)12-16(14-22)20(26-19)23-10-11-24-21(27)25-17-6-4-3-5-7-17/h3-9,12-13H,2,10-11H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyTTZVVXSANDEULP-UHFFFAOYSA-N
XLogP3.74
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.74
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
7-Ethoxy-1,3-dihydroimidazo[4,5-b]quinolin-2-one
CID 13936989
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea (CID 654684) is 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea is CCOc1ccc2nc(NCCNC(=O)Nc3ccccc3)c(C#N)cc2c1.
What is the InChIKey of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea?
The InChIKey is TTZVVXSANDEULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-2-28-18-8-9-19-15(13-18)12-16(14-22)20(26-19)23-10-11-24-21(27)25-17-6-4-3-5-7-17/h3-9,12-13H,2,10-11H2,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea?
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-phenylurea has a molecular weight of 375.43 g/mol, XLogP of 3.74, 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-phenylurea is sourced from PubChem (CID 654684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).