1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea

C24H29ClN6O3 — CID 135783348

IUPAC1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea
SMILESCCN(CC)Cc1c(O)ccc(/C=N/NC(=O)NCCNc2ccnc3cc(Cl)ccc23)c1O
InChIInChI=1S/C24H29ClN6O3/c1-3-31(4-2)15-19-22(32)8-5-16(23(19)33)14-29-30-24(34)28-12-11-27-20-9-10-26-21-13-17(25)6-7-18(20)21/h5-10,13-14,32-33H,3-4,11-12,15H2,1-2H3,(H,26,27)(H2,28,30,34)/b29-14+
InChIKeyADJWHZIVAYREMY-IPPBACCNSA-N
MW484.99 g/mol
LogP3.89
Rot. Bonds10

About 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea

1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea (PubChem CID 135783348) has the molecular formula C24H29ClN6O3 and a molecular weight of 484.99 g/mol. Its IUPAC name is 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea
PubChem CID135783348
Molecular FormulaC24H29ClN6O3
Molecular Weight484.99 g/mol
Exact Mass484.20
IUPAC Name1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea
SMILESCCN(CC)Cc1c(O)ccc(/C=N/NC(=O)NCCNc2ccnc3cc(Cl)ccc23)c1O
InChIInChI=1S/C24H29ClN6O3/c1-3-31(4-2)15-19-22(32)8-5-16(23(19)33)14-29-30-24(34)28-12-11-27-20-9-10-26-21-13-17(25)6-7-18(20)21/h5-10,13-14,32-33H,3-4,11-12,15H2,1-2H3,(H,26,27)(H2,28,30,34)/b29-14+
InChIKeyADJWHZIVAYREMY-IPPBACCNSA-N
XLogP3.89
TPSA122.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-[(3-{[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl}-2,4-dihydroxyphenyl)methylidene]amino]urea
CID 135463520
[(E)-[(3-{[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl}-2,4-dihydroxyphenyl)methylidene]amino]urea
CID 135783347
1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-{[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene}amino]urea
CID 135783349
1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-{[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene}amino]urea
CID 135783350
1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-{[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino]urea
CID 135783351
1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-({2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methylidene)amino]urea
CID 135783352
2-[[3-[(7-Chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol
CID 11846640
4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol
CID 135676232
[(E)-[(3-{[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl}-2,4-dihydroxyphenyl)methylidene]amino]thiourea
CID 135783346
2-[[4-[(7-Chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol
CID 11847276
4-[(7-Chloroquinolin-4-yl)methyl]-2-(ethylaminomethyl)phenol
CID 44581176
(2S)-2-amino-N-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]propanamide
CID 44612960

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea?
The IUPAC name of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea (CID 135783348) is 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea.
What is the SMILES notation for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea?
The canonical SMILES for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea is CCN(CC)Cc1c(O)ccc(/C=N/NC(=O)NCCNc2ccnc3cc(Cl)ccc23)c1O.
What is the InChIKey of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea?
The InChIKey is ADJWHZIVAYREMY-IPPBACCNSA-N. The full InChI is InChI=1S/C24H29ClN6O3/c1-3-31(4-2)15-19-22(32)8-5-16(23(19)33)14-29-30-24(34)28-12-11-27-20-9-10-26-21-13-17(25)6-7-18(20)21/h5-10,13-14,32-33H,3-4,11-12,15H2,1-2H3,(H,26,27)(H2,28,30,34)/b29-14+.
What are the key properties of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea?
1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea has a molecular weight of 484.99 g/mol, XLogP of 3.89, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]urea is sourced from PubChem (CID 135783348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).