4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline

C24H26ClN3 — CID 175090302

IUPAC4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)=c2ccc(=CNCl)cc2)cc1
InChIInChI=1S/C24H26ClN3/c1-27(2)22-13-9-20(10-14-22)24(19-7-5-18(6-8-19)17-26-25)21-11-15-23(16-12-21)28(3)4/h5-17,26H,1-4H3
InChIKeyCUHPDZFOOJIKBJ-UHFFFAOYSA-N
MW391.95 g/mol
LogP3.55
Rot. Bonds5

About 4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline

4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline (PubChem CID 175090302) has the molecular formula C24H26ClN3 and a molecular weight of 391.95 g/mol. Its IUPAC name is 4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
PubChem CID175090302
Molecular FormulaC24H26ClN3
Molecular Weight391.95 g/mol
Exact Mass391.18
IUPAC Name4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)=c2ccc(=CNCl)cc2)cc1
InChIInChI=1S/C24H26ClN3/c1-27(2)22-13-9-20(10-14-22)24(19-7-5-18(6-8-19)17-26-25)21-11-15-23(16-12-21)28(3)4/h5-17,26H,1-4H3
InChIKeyCUHPDZFOOJIKBJ-UHFFFAOYSA-N
XLogP3.55
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-[cyclopentylidene-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 21400951
1-N-chloro-4-N,4-N-dimethylbenzene-1,4-diamine
CID 89056981
4-[[4-[(dimethylamino)methyl]phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline
CID 123411835
4-[(Z)-N-(4-chloroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline
CID 9015378
1,2-bis[4-(dimethylamino)phenyl]ethene-1,2-dithiol
CID 72743774
1-[4-[4-(dimethylamino)anilino]phenyl]ethanone
CID 82536662
4-(dimethylamino)-N-propan-2-ylbenzamide
CID 18712040
O-methyl 4-(dimethylamino)benzenecarbothioate
CID 46872087
4-[[4-(dimethylamino)phenyl]carbamoyl]benzoyl chloride
CID 122527773
1-[4-(dimethylamino)phenyl]-2-(methylamino)propan-1-one
CID 83971810
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
N,N-dimethyl-4-[(E)-1-phenylprop-1-enyl]aniline
CID 5382979

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline (CID 175090302) is 4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline is CN(C)c1ccc(C(c2ccc(N(C)C)cc2)=c2ccc(=CNCl)cc2)cc1.
What is the InChIKey of 4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
The InChIKey is CUHPDZFOOJIKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3/c1-27(2)22-13-9-20(10-14-22)24(19-7-5-18(6-8-19)17-26-25)21-11-15-23(16-12-21)28(3)4/h5-17,26H,1-4H3.
What are the key properties of 4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline has a molecular weight of 391.95 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(chloroamino)methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 175090302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).