1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea

C25H29ClN6O3 — CID 135783350

IUPAC1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea
SMILESO=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCCCC2)c1O
InChIInChI=1S/C25H29ClN6O3/c26-18-5-6-19-21(8-9-27-22(19)14-18)28-10-11-29-25(35)31-30-15-17-4-7-23(33)20(24(17)34)16-32-12-2-1-3-13-32/h4-9,14-15,33-34H,1-3,10-13,16H2,(H,27,28)(H2,29,31,35)/b30-15+
InChIKeyYMJAVBBWEFUCHD-FJEPWZHXSA-N
MW497.00 g/mol
LogP4.03
Rot. Bonds8

About 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea

1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea (PubChem CID 135783350) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea
PubChem CID135783350
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea
SMILESO=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCCCC2)c1O
InChIInChI=1S/C25H29ClN6O3/c26-18-5-6-19-21(8-9-27-22(19)14-18)28-10-11-29-25(35)31-30-15-17-4-7-23(33)20(24(17)34)16-32-12-2-1-3-13-32/h4-9,14-15,33-34H,1-3,10-13,16H2,(H,27,28)(H2,29,31,35)/b30-15+
InChIKeyYMJAVBBWEFUCHD-FJEPWZHXSA-N
XLogP4.03
TPSA122.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.03
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'}

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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)-({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-(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
1-[2-[[5-[(7-Chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea
CID 44613083
4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135676016
3-[4-(7-chloro-4-quinolyl)piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methyleneamino]propanamide
CID 136241452
5-[2-[(7-Chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol
CID 162647148
4-[2-[(7-Chloroquinolin-4-yl)amino]ethyliminomethyl]benzene-1,3-diol
CID 162672643

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea?
The IUPAC name of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea (CID 135783350) is 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea.
What is the SMILES notation for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea?
The canonical SMILES for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea is O=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCCCC2)c1O.
What is the InChIKey of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea?
The InChIKey is YMJAVBBWEFUCHD-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c26-18-5-6-19-21(8-9-27-22(19)14-18)28-10-11-29-25(35)31-30-15-17-4-7-23(33)20(24(17)34)16-32-12-2-1-3-13-32/h4-9,14-15,33-34H,1-3,10-13,16H2,(H,27,28)(H2,29,31,35)/b30-15+.
What are the key properties of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea?
1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea has a molecular weight of 497.00 g/mol, XLogP of 4.03, 8 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)-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 135783350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).