N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide

C19H17Cl2N3O — CID 140611465

IUPACN-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide
SMILESCN(CNc1cccc(CCl)c1Cl)C(=O)c1cncc2ccccc12
InChIInChI=1S/C19H17Cl2N3O/c1-24(12-23-17-8-4-6-13(9-20)18(17)21)19(25)16-11-22-10-14-5-2-3-7-15(14)16/h2-8,10-11,23H,9,12H2,1H3
InChIKeyQURBLWBQMMAVOF-UHFFFAOYSA-N
MW374.27 g/mol
LogP4.77
Rot. Bonds5

About N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide

N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide (PubChem CID 140611465) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide
PubChem CID140611465
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC NameN-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide
SMILESCN(CNc1cccc(CCl)c1Cl)C(=O)c1cncc2ccccc12
InChIInChI=1S/C19H17Cl2N3O/c1-24(12-23-17-8-4-6-13(9-20)18(17)21)19(25)16-11-22-10-14-5-2-3-7-15(14)16/h2-8,10-11,23H,9,12H2,1H3
InChIKeyQURBLWBQMMAVOF-UHFFFAOYSA-N
XLogP4.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide
CID 86947050
N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide
CID 164989416
3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid
CID 120516852
N-[3-(3-chloro-2-fluoroanilino)pentan-3-yl]isoquinoline-4-carboxamide
CID 140611462
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
4-(chloromethyl)isoquinoline;hydrochloride
CID 12746379
2-(ethylamino)-1-isoquinolin-4-yl-2-methylpropan-1-one
CID 116566069
(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one
CID 19431957
3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one
CID 116600011
2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 120517309
2-(3,4-dichlorophenyl)-1-isoquinolin-4-ylethanone
CID 63940735
1-isoquinolin-4-yl-2-(2-methoxyphenyl)ethanone
CID 63939387

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide?
The IUPAC name of N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide (CID 140611465) is N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide.
What is the SMILES notation for N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide?
The canonical SMILES for N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide is CN(CNc1cccc(CCl)c1Cl)C(=O)c1cncc2ccccc12.
What is the InChIKey of N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide?
The InChIKey is QURBLWBQMMAVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O/c1-24(12-23-17-8-4-6-13(9-20)18(17)21)19(25)16-11-22-10-14-5-2-3-7-15(14)16/h2-8,10-11,23H,9,12H2,1H3.
What are the key properties of N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide?
N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide has a molecular weight of 374.27 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide is sourced from PubChem (CID 140611465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).