N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide

C23H29ClN8O — CID 173471314

IUPACN'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide
SMILESC=c1[nH]cn/c1=C(/N=CN)NC(C)c1cc(Cl)c2cccnc2c1N1CCN(CCO)CC1
InChIInChI=1S/C23H29ClN8O/c1-15(30-23(27-13-25)20-16(2)28-14-29-20)18-12-19(24)17-4-3-5-26-21(17)22(18)32-8-6-31(7-9-32)10-11-33/h3-5,12-15,30,33H,2,6-11H2,1H3,(H2,25,27)(H,28,29)/b23-20-
InChIKeyMZRCIJDZDAHHFV-ATJXCDBQSA-N
MW468.99 g/mol
LogP0.54
Rot. Bonds7

About N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide

N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide (PubChem CID 173471314) has the molecular formula C23H29ClN8O and a molecular weight of 468.99 g/mol. Its IUPAC name is N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide.

Molecular Properties

Compound NameN'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide
PubChem CID173471314
Molecular FormulaC23H29ClN8O
Molecular Weight468.99 g/mol
Exact Mass468.22
IUPAC NameN'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide
SMILESC=c1[nH]cn/c1=C(/N=CN)NC(C)c1cc(Cl)c2cccnc2c1N1CCN(CCO)CC1
InChIInChI=1S/C23H29ClN8O/c1-15(30-23(27-13-25)20-16(2)28-14-29-20)18-12-19(24)17-4-3-5-26-21(17)22(18)32-8-6-31(7-9-32)10-11-33/h3-5,12-15,30,33H,2,6-11H2,1H3,(H2,25,27)(H,28,29)/b23-20-
InChIKeyMZRCIJDZDAHHFV-ATJXCDBQSA-N
XLogP0.54
TPSA118.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[7-(1-aminoethyl)-5-chloroquinolin-8-yl]piperazin-1-yl]ethanol
CID 67301551
5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-7-carboxamide
CID 58368629
1-[1-[7-(1-aminoethyl)-5-chloroquinolin-8-yl]piperidin-4-yl]propan-2-one
CID 58368588
1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol
CID 76736168
N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53251195
[4-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 53251816
N-[1-[5-chloro-8-(4-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 87329239
N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53251192
2-[4-[8-chloro-3-[1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol
CID 71183450
2-[4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanol
CID 52938005
4-[1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-yl]butan-2-one
CID 123578382
N-[1-[5-chloro-8-(3-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53250859

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide?
The IUPAC name of N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide (CID 173471314) is N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide.
What is the SMILES notation for N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide?
The canonical SMILES for N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide is C=c1[nH]cn/c1=C(/N=CN)NC(C)c1cc(Cl)c2cccnc2c1N1CCN(CCO)CC1.
What is the InChIKey of N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide?
The InChIKey is MZRCIJDZDAHHFV-ATJXCDBQSA-N. The full InChI is InChI=1S/C23H29ClN8O/c1-15(30-23(27-13-25)20-16(2)28-14-29-20)18-12-19(24)17-4-3-5-26-21(17)22(18)32-8-6-31(7-9-32)10-11-33/h3-5,12-15,30,33H,2,6-11H2,1H3,(H2,25,27)(H,28,29)/b23-20-.
What are the key properties of N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide?
N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide has a molecular weight of 468.99 g/mol, XLogP of 0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[1-[5-chloro-8-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-7-yl]ethylamino]-(5-methylidene-1H-imidazol-4-ylidene)methyl]methanimidamide is sourced from PubChem (CID 173471314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).