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

C24H27ClN6O3 — CID 135783349

IUPAC1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea
SMILESO=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCCC2)c1O
InChIInChI=1S/C24H27ClN6O3/c25-17-4-5-18-20(7-8-26-21(18)13-17)27-9-10-28-24(34)30-29-14-16-3-6-22(32)19(23(16)33)15-31-11-1-2-12-31/h3-8,13-14,32-33H,1-2,9-12,15H2,(H,26,27)(H2,28,30,34)/b29-14+
InChIKeyULMRFYRTIFUFNI-IPPBACCNSA-N
MW482.97 g/mol
LogP3.64
Rot. Bonds8

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

1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea (PubChem CID 135783349) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea
PubChem CID135783349
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea
SMILESO=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCCC2)c1O
InChIInChI=1S/C24H27ClN6O3/c25-17-4-5-18-20(7-8-26-21(18)13-17)27-9-10-28-24(34)30-29-14-16-3-6-22(32)19(23(16)33)15-31-11-1-2-12-31/h3-8,13-14,32-33H,1-2,9-12,15H2,(H,26,27)(H2,28,30,34)/b29-14+
InChIKeyULMRFYRTIFUFNI-IPPBACCNSA-N
XLogP3.64
TPSA122.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.64
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-(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
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
4-(7-Chloro-4-quinolyl)-2-({[2-(1-methyl-2-pyrrolidinyl)ethyl]amino}methyl)phenol
CID 135971338
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea?
The IUPAC name of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea (CID 135783349) is 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea?
The canonical SMILES for 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea is O=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCCC2)c1O.
What is the InChIKey of 1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea?
The InChIKey is ULMRFYRTIFUFNI-IPPBACCNSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c25-17-4-5-18-20(7-8-26-21(18)13-17)27-9-10-28-24(34)30-29-14-16-3-6-22(32)19(23(16)33)15-31-11-1-2-12-31/h3-8,13-14,32-33H,1-2,9-12,15H2,(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)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea?
1-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-3-[(E)-[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea has a molecular weight of 482.97 g/mol, XLogP of 3.64, 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-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]urea is sourced from PubChem (CID 135783349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).