2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid

C19H24ClN7O2 — CID 118735256

IUPAC2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid
SMILESCN(CCNCc1cn(CC(=O)O)nn1)CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C19H24ClN7O2/c1-26(8-6-21-11-15-12-27(25-24-15)13-19(28)29)9-7-23-17-4-5-22-18-10-14(20)2-3-16(17)18/h2-5,10,12,21H,6-9,11,13H2,1H3,(H,22,23)(H,28,29)
InChIKeyZHOCQLQIPOWPDH-UHFFFAOYSA-N
MW417.90 g/mol
LogP1.70
Rot. Bonds11

About 2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 118735256) has the molecular formula C19H24ClN7O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid
PubChem CID118735256
Molecular FormulaC19H24ClN7O2
Molecular Weight417.90 g/mol
Exact Mass417.17
IUPAC Name2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid
SMILESCN(CCNCc1cn(CC(=O)O)nn1)CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C19H24ClN7O2/c1-26(8-6-21-11-15-12-27(25-24-15)13-19(28)29)9-7-23-17-4-5-22-18-10-14(20)2-3-16(17)18/h2-5,10,12,21H,6-9,11,13H2,1H3,(H,22,23)(H,28,29)
InChIKeyZHOCQLQIPOWPDH-UHFFFAOYSA-N
XLogP1.70
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-N'-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine
CID 118735252
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
N,N'-bis(7-chloroquinolin-4-yl)-N'-[2-[2-[(7-chloroquinolin-4-yl)-[2-[(7-chloroquinolin-4-yl)amino]ethyl]amino]ethyl-methylamino]ethyl]ethane-1,2-diamine;N-(7-chloroquinolin-4-yl)-N'-[2-[(7-chloroquinolin-4-yl)-[2-[(7-chloroquinolin-4-yl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine
CID 160577871
(2R)-2-[(7-chloroquinolin-4-yl)amino]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]propan-1-ol
CID 71470224
1-[4-[[1-[3-[(7-chloroquinolin-4-yl)amino]propyl]triazol-4-yl]methoxy]phenyl]ethanone
CID 53358436
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[2-(N-phenylanilino)ethyl]butane-1,4-diamine
CID 58476704
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylbenzamide
CID 42743625
3-[(7-chloroquinolin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307879
2-[[(7-chloroquinolin-4-yl)amino]methyl]-2-ethylbutanoic acid
CID 115430042
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate
CID 155355426
N-[2-[bis[2-[(7-chloroquinolin-4-yl)amino]ethyl]amino]ethyl]benzamide
CID 42707271

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid (CID 118735256) is 2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid is CN(CCNCc1cn(CC(=O)O)nn1)CCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is ZHOCQLQIPOWPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7O2/c1-26(8-6-21-11-15-12-27(25-24-15)13-19(28)29)9-7-23-17-4-5-22-18-10-14(20)2-3-16(17)18/h2-5,10,12,21H,6-9,11,13H2,1H3,(H,22,23)(H,28,29).
What are the key properties of 2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 417.90 g/mol, XLogP of 1.70, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 118735256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).