N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide

C18H21Cl3N4 — CID 13059655

IUPACN'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(Cl)cc(NCc2ccc(N(C)C)cc2Cl)cc1Cl
InChIInChI=1S/C18H21Cl3N4/c1-24(2)11-23-18-16(20)7-13(8-17(18)21)22-10-12-5-6-14(25(3)4)9-15(12)19/h5-9,11,22H,10H2,1-4H3/b23-11+
InChIKeyBONCSXHFZLDVKY-FOKLQQMPSA-N
MW399.75 g/mol
LogP5.55
Rot. Bonds6

About N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide

N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide (PubChem CID 13059655) has the molecular formula C18H21Cl3N4 and a molecular weight of 399.75 g/mol. Its IUPAC name is N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide
PubChem CID13059655
Molecular FormulaC18H21Cl3N4
Molecular Weight399.75 g/mol
Exact Mass398.08
IUPAC NameN'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(Cl)cc(NCc2ccc(N(C)C)cc2Cl)cc1Cl
InChIInChI=1S/C18H21Cl3N4/c1-24(2)11-23-18-16(20)7-13(8-17(18)21)22-10-12-5-6-14(25(3)4)9-15(12)19/h5-9,11,22H,10H2,1-4H3/b23-11+
InChIKeyBONCSXHFZLDVKY-FOKLQQMPSA-N
XLogP5.55
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.75
LogP ≤ 55.55
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'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide (CID 13059655) is N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1c(Cl)cc(NCc2ccc(N(C)C)cc2Cl)cc1Cl.
What is the InChIKey of N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide?
The InChIKey is BONCSXHFZLDVKY-FOKLQQMPSA-N. The full InChI is InChI=1S/C18H21Cl3N4/c1-24(2)11-23-18-16(20)7-13(8-17(18)21)22-10-12-5-6-14(25(3)4)9-15(12)19/h5-9,11,22H,10H2,1-4H3/b23-11+.
What are the key properties of N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide?
N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide has a molecular weight of 399.75 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,6-dichloro-4-[[2-chloro-4-(dimethylamino)phenyl]methylamino]phenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 13059655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).