N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide

C18H21BrCl2N4 — CID 13059665

IUPACN'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(Cl)cc(NCc2ccc(N(C)C)c(Br)c2)cc1Cl
InChIInChI=1S/C18H21BrCl2N4/c1-24(2)11-23-18-15(20)8-13(9-16(18)21)22-10-12-5-6-17(25(3)4)14(19)7-12/h5-9,11,22H,10H2,1-4H3/b23-11+
InChIKeyCSZQZAHFYMXNKK-FOKLQQMPSA-N
MW444.20 g/mol
LogP5.66
Rot. Bonds6

About N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide

N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide (PubChem CID 13059665) has the molecular formula C18H21BrCl2N4 and a molecular weight of 444.20 g/mol. Its IUPAC name is N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide
PubChem CID13059665
Molecular FormulaC18H21BrCl2N4
Molecular Weight444.20 g/mol
Exact Mass442.03
IUPAC NameN'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(Cl)cc(NCc2ccc(N(C)C)c(Br)c2)cc1Cl
InChIInChI=1S/C18H21BrCl2N4/c1-24(2)11-23-18-15(20)8-13(9-16(18)21)22-10-12-5-6-17(25(3)4)14(19)7-12/h5-9,11,22H,10H2,1-4H3/b23-11+
InChIKeyCSZQZAHFYMXNKK-FOKLQQMPSA-N
XLogP5.66
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.20
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide (CID 13059665) is N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1c(Cl)cc(NCc2ccc(N(C)C)c(Br)c2)cc1Cl.
What is the InChIKey of N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide?
The InChIKey is CSZQZAHFYMXNKK-FOKLQQMPSA-N. The full InChI is InChI=1S/C18H21BrCl2N4/c1-24(2)11-23-18-15(20)8-13(9-16(18)21)22-10-12-5-6-17(25(3)4)14(19)7-12/h5-9,11,22H,10H2,1-4H3/b23-11+.
What are the key properties of N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide?
N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide has a molecular weight of 444.20 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[3-bromo-4-(dimethylamino)phenyl]methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 13059665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).