2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

C25H33ClIN3O2 — CID 44534329

IUPAC2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCCOc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)cc(I)cc1C(C)(C)C.Cl
InChIInChI=1S/C25H32IN3O2.ClH/c1-5-31-24-17(13-18(26)14-20(24)25(2,3)4)16-27-11-8-12-28-23-15-22(30)19-9-6-7-10-21(19)29-23;/h6-7,9-10,13-15,27H,5,8,11-12,16H2,1-4H3,(H2,28,29,30);1H
InChIKeyLOMBKMQKIURBQI-UHFFFAOYSA-N
MW569.92 g/mol
LogP5.84
Rot. Bonds9

About 2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44534329) has the molecular formula C25H33ClIN3O2 and a molecular weight of 569.92 g/mol. Its IUPAC name is 2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44534329
Molecular FormulaC25H33ClIN3O2
Molecular Weight569.92 g/mol
Exact Mass569.13
IUPAC Name2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCCOc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)cc(I)cc1C(C)(C)C.Cl
InChIInChI=1S/C25H32IN3O2.ClH/c1-5-31-24-17(13-18(26)14-20(24)25(2,3)4)16-27-11-8-12-28-23-15-22(30)19-9-6-7-10-21(19)29-23;/h6-7,9-10,13-15,27H,5,8,11-12,16H2,1-4H3,(H2,28,29,30);1H
InChIKeyLOMBKMQKIURBQI-UHFFFAOYSA-N
XLogP5.84
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.92
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2,3,5-trichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
CID 18353654
2-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
CID 44533557
2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535207
2-[3-[[2,5-dimethyl-4-(trifluoromethyl)thiophen-3-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
CID 91800518
2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one
CID 91800833
2-[3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]propylamino]-1H-quinolin-4-one
CID 71517594
2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44534564
2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44528558
2-[2-[(3,4-dichlorophenyl)methylamino]ethylamino]-1H-quinolin-4-one
CID 18353767
2-[2-[(3-phenylphenyl)methylamino]ethylamino]-1H-quinolin-4-one
CID 44533502
2-[3-[bis[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one;2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]propylamino]-1H-quinolin-4-one
CID 18353648
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine
CID 66528638

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44534329) is 2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is CCOc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)cc(I)cc1C(C)(C)C.Cl.
What is the InChIKey of 2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is LOMBKMQKIURBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32IN3O2.ClH/c1-5-31-24-17(13-18(26)14-20(24)25(2,3)4)16-27-11-8-12-28-23-15-22(30)19-9-6-7-10-21(19)29-23;/h6-7,9-10,13-15,27H,5,8,11-12,16H2,1-4H3,(H2,28,29,30);1H.
What are the key properties of 2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 569.92 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-tert-butyl-2-ethoxy-5-iodophenyl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44534329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).