N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

C23H28ClN3 — CID 5192296

IUPACN-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCc1cc(C=NN=C2CC3CCC2(C)C3(C)C)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3/c1-15-12-17(16(2)27(15)20-8-6-19(24)7-9-20)14-25-26-21-13-18-10-11-23(21,5)22(18,3)4/h6-9,12,14,18H,10-11,13H2,1-5H3
InChIKeySQSMXMWNOZGVLI-UHFFFAOYSA-N
MW381.95 g/mol
LogP6.37
Rot. Bonds3

About N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (PubChem CID 5192296) has the molecular formula C23H28ClN3 and a molecular weight of 381.95 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
PubChem CID5192296
Molecular FormulaC23H28ClN3
Molecular Weight381.95 g/mol
Exact Mass381.20
IUPAC NameN-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCc1cc(C=NN=C2CC3CCC2(C)C3(C)C)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3/c1-15-12-17(16(2)27(15)20-8-6-19(24)7-9-20)14-25-26-21-13-18-10-11-23(21,5)22(18,3)4/h6-9,12,14,18H,10-11,13H2,1-5H3
InChIKeySQSMXMWNOZGVLI-UHFFFAOYSA-N
XLogP6.37
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.95
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 8005097
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
CID 2407574
2-[2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479102
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060164
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 126197864
(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2106610
1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine
CID 138398899
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 20894269
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1398480
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 94836663

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The IUPAC name of N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (CID 5192296) is N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is Cc1cc(C=NN=C2CC3CCC2(C)C3(C)C)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The InChIKey is SQSMXMWNOZGVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3/c1-15-12-17(16(2)27(15)20-8-6-19(24)7-9-20)14-25-26-21-13-18-10-11-23(21,5)22(18,3)4/h6-9,12,14,18H,10-11,13H2,1-5H3.
What are the key properties of N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine has a molecular weight of 381.95 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 5192296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).