4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride

C25H32Cl3N5O2 — CID 3061378

IUPAC4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
SMILESCCN(CC)C(=O)N1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1.Cl.Cl
InChIInChI=1S/C25H30ClN5O2.2ClH/c1-3-30(4-2)25(33)31-13-11-29(12-14-31)17-18-15-20(6-8-24(18)32)28-22-9-10-27-23-16-19(26)5-7-21(22)23;;/h5-10,15-16,32H,3-4,11-14,17H2,1-2H3,(H,27,28);2*1H
InChIKeyKQGPCNKARUJCLQ-UHFFFAOYSA-N
MW540.92 g/mol
LogP5.76
Rot. Bonds6

About 4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride

4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride (PubChem CID 3061378) has the molecular formula C25H32Cl3N5O2 and a molecular weight of 540.92 g/mol. Its IUPAC name is 4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
PubChem CID3061378
Molecular FormulaC25H32Cl3N5O2
Molecular Weight540.92 g/mol
Exact Mass539.16
IUPAC Name4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
SMILESCCN(CC)C(=O)N1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1.Cl.Cl
InChIInChI=1S/C25H30ClN5O2.2ClH/c1-3-30(4-2)25(33)31-13-11-29(12-14-31)17-18-15-20(6-8-24(18)32)28-22-9-10-27-23-16-19(26)5-7-21(22)23;;/h5-10,15-16,32H,3-4,11-14,17H2,1-2H3,(H,27,28);2*1H
InChIKeyKQGPCNKARUJCLQ-UHFFFAOYSA-N
XLogP5.76
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.92
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride with MolForge

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Related Compounds

4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
CID 91981319
2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate
CID 53230848
7-chloro-N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572763
7-chloro-N-[4-chloro-3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572182
4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
CID 162520037
4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 44537303
4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol
CID 135359000
1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea
CID 44613083
4-[[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]methyl]-N,N-diethylbenzamide
CID 19760346
7-chloro-N-[4-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-4-amine
CID 24774969
N-[[5-[(7-chloroquinolin-4-yl)amino]-2-methoxyphenyl]methyl]-4-methylpiperazine-1-carboxamide;dihydrochloride
CID 3064100
4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol
CID 135358665

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride?
The IUPAC name of 4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride (CID 3061378) is 4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride?
The canonical SMILES for 4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride is CCN(CC)C(=O)N1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1.Cl.Cl.
What is the InChIKey of 4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride?
The InChIKey is KQGPCNKARUJCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2.2ClH/c1-3-30(4-2)25(33)31-13-11-29(12-14-31)17-18-15-20(6-8-24(18)32)28-22-9-10-27-23-16-19(26)5-7-21(22)23;;/h5-10,15-16,32H,3-4,11-14,17H2,1-2H3,(H,27,28);2*1H.
What are the key properties of 4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride?
4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride has a molecular weight of 540.92 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 3061378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).