(2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride

C17H22ClIN2O — CID 174537830

IUPAC(2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride
SMILESCl.[H]/N=C(/c1cc(C)nc2cc(I)ccc12)[C@H](CC)COCC
InChIInChI=1S/C17H21IN2O.ClH/c1-4-12(10-21-5-2)17(19)15-8-11(3)20-16-9-13(18)6-7-14(15)16;/h6-9,12,19H,4-5,10H2,1-3H3;1H/b19-17+;/t12-;/m1./s1
InChIKeyOIHXVNBAYSQASW-PPPPEEPRSA-N
MW432.73 g/mol
LogP5.00
Rot. Bonds6

About (2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride

(2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride (PubChem CID 174537830) has the molecular formula C17H22ClIN2O and a molecular weight of 432.73 g/mol. Its IUPAC name is (2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride
PubChem CID174537830
Molecular FormulaC17H22ClIN2O
Molecular Weight432.73 g/mol
Exact Mass432.05
IUPAC Name(2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride
SMILESCl.[H]/N=C(/c1cc(C)nc2cc(I)ccc12)[C@H](CC)COCC
InChIInChI=1S/C17H21IN2O.ClH/c1-4-12(10-21-5-2)17(19)15-8-11(3)20-16-9-13(18)6-7-14(15)16;/h6-9,12,19H,4-5,10H2,1-3H3;1H/b19-17+;/t12-;/m1./s1
InChIKeyOIHXVNBAYSQASW-PPPPEEPRSA-N
XLogP5.00
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2R)-2-(methoxymethyl)butanimidoyl]-2-methylquinolin-7-yl]propanamide
CID 174537848
5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile
CID 174457057
4-fluoro-N-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]benzamide
CID 174552293
N-(2-chloro-3-pyridinyl)-4-[(2S)-2-methoxybutanimidoyl]-2-methylquinolin-7-amine
CID 174537908
7-methoxy-2-methylquinoline-4-carboximidamide
CID 82573492
2-ethyl-1-(2-methylquinolin-4-yl)butan-1-one
CID 102319888
2,4-bis[4-(4-butanimidoyl-2-methylquinolin-7-yl)phenyl]pentan-3-one
CID 174423397
N-(4-butanimidoyl-2-methylquinolin-7-yl)-3-methylbutanamide
CID 174552364
1-[7-[(3,5-dimethoxyphenyl)methoxy]-2-methylquinolin-4-yl]butan-1-imine
CID 174457090
6-iodo-2-methylquinoline-4-carboxamide
CID 12511256
1-[7-(2,4-dimethoxyphenyl)-2-methylquinolin-4-yl]butan-1-imine
CID 175237300
6-iodo-2-methylquinolin-4-amine
CID 62201802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride?
The IUPAC name of (2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride (CID 174537830) is (2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride.
What is the SMILES notation for (2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride?
The canonical SMILES for (2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride is Cl.[H]/N=C(/c1cc(C)nc2cc(I)ccc12)[C@H](CC)COCC.
What is the InChIKey of (2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride?
The InChIKey is OIHXVNBAYSQASW-PPPPEEPRSA-N. The full InChI is InChI=1S/C17H21IN2O.ClH/c1-4-12(10-21-5-2)17(19)15-8-11(3)20-16-9-13(18)6-7-14(15)16;/h6-9,12,19H,4-5,10H2,1-3H3;1H/b19-17+;/t12-;/m1./s1.
What are the key properties of (2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride?
(2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride has a molecular weight of 432.73 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethoxymethyl)-1-(7-iodo-2-methylquinolin-4-yl)butan-1-imine;hydrochloride is sourced from PubChem (CID 174537830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).