3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione

C16H14ClN3O3 — CID 73349406

IUPAC3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O
InChIInChI=1S/C16H14ClN3O3/c1-23-16-13(14(21)15(16)22)20-7-6-19-11-4-5-18-12-8-9(17)2-3-10(11)12/h2-5,8,20H,6-7H2,1H3,(H,18,19)
InChIKeyUTXZZLPOEIOQLQ-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.02
Rot. Bonds6

About 3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione

3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 73349406) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID73349406
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O
InChIInChI=1S/C16H14ClN3O3/c1-23-16-13(14(21)15(16)22)20-7-6-19-11-4-5-18-12-8-9(17)2-3-10(11)12/h2-5,8,20H,6-7H2,1H3,(H,18,19)
InChIKeyUTXZZLPOEIOQLQ-UHFFFAOYSA-N
XLogP2.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

N'-(7-chloroquinolin-4-yl)-N-ethylethane-1,2-diamine
CID 44543907
N-butyl-7-chloroquinolin-4-amine
CID 10037042
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N,N'-bis(7-methoxyquinolin-4-yl)ethane-1,2-diamine
CID 118717457
CID 70870191
CID 70870191
N-(2-butoxyethyl)-7-chloroquinolin-4-amine
CID 61175681
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate
CID 155355426
(E)-N,N'-bis(7-chloroquinolin-4-yl)but-2-ene-1,4-diamine
CID 18933493
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
7-chloro-N-(4-methoxy-2,2-dimethylbutyl)quinolin-4-amine
CID 104624105
N'-(7-chloroquinolin-4-yl)-N-[[1,4-dimethoxy-3-(trifluoromethyl)naphthalen-2-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 45263890

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione (CID 73349406) is 3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(NCCNc2ccnc3cc(Cl)ccc23)c(=O)c1=O.
What is the InChIKey of 3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is UTXZZLPOEIOQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-23-16-13(14(21)15(16)22)20-7-6-19-11-4-5-18-12-8-9(17)2-3-10(11)12/h2-5,8,20H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione?
3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 331.76 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 73349406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).