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

C33H32Cl2N8O3 — CID 135463520

IUPAC1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea
SMILESO=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIInChI=1S/C33H32Cl2N8O3/c34-22-2-4-24-27(7-9-36-28(24)17-22)38-11-12-39-33(46)41-40-19-21-1-6-31(44)26(32(21)45)20-42-13-15-43(16-14-42)30-8-10-37-29-18-23(35)3-5-25(29)30/h1-10,17-19,44-45H,11-16,20H2,(H,36,38)(H2,39,41,46)/b40-19+
InChIKeyFCIHFKPTZSJTPV-XLDFTUSDSA-N
MW659.58 g/mol
LogP5.57
Rot. Bonds9

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

1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea (PubChem CID 135463520) has the molecular formula C33H32Cl2N8O3 and a molecular weight of 659.58 g/mol. Its IUPAC name is 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea
PubChem CID135463520
Molecular FormulaC33H32Cl2N8O3
Molecular Weight659.58 g/mol
Exact Mass658.20
IUPAC Name1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea
SMILESO=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIInChI=1S/C33H32Cl2N8O3/c34-22-2-4-24-27(7-9-36-28(24)17-22)38-11-12-39-33(46)41-40-19-21-1-6-31(44)26(32(21)45)20-42-13-15-43(16-14-42)30-8-10-37-29-18-23(35)3-5-25(29)30/h1-10,17-19,44-45H,11-16,20H2,(H,36,38)(H2,39,41,46)/b40-19+
InChIKeyFCIHFKPTZSJTPV-XLDFTUSDSA-N
XLogP5.57
TPSA138.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.58
LogP ≤ 55.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[(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)-({3-[(diethylamino)methyl]-2,4-dihydroxyphenyl}methylidene)amino]urea
CID 135783348
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
[(E)-[(3-{[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl}-2,4-dihydroxyphenyl)methylidene]amino]thiourea
CID 135783346
2-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]-4-[(E)-hydrazinylidenemethyl]benzene-1,3-diol
CID 136646915
N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol
CID 143144816
N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol
CID 143145298

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea?
The IUPAC name of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea (CID 135463520) is 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea.
What is the SMILES notation for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea?
The canonical SMILES for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea is O=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O.
What is the InChIKey of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea?
The InChIKey is FCIHFKPTZSJTPV-XLDFTUSDSA-N. The full InChI is InChI=1S/C33H32Cl2N8O3/c34-22-2-4-24-27(7-9-36-28(24)17-22)38-11-12-39-33(46)41-40-19-21-1-6-31(44)26(32(21)45)20-42-13-15-43(16-14-42)30-8-10-37-29-18-23(35)3-5-25(29)30/h1-10,17-19,44-45H,11-16,20H2,(H,36,38)(H2,39,41,46)/b40-19+.
What are the key properties of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea?
1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea has a molecular weight of 659.58 g/mol, XLogP of 5.57, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]urea is sourced from PubChem (CID 135463520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).