N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide

C27H30BrN3 — CID 145257750

IUPACN-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\c1cccc(Br)c1)N(/C(=N/[H])c1ccccc1C)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H30BrN3/c1-17(2)22-14-9-15-23(18(3)4)25(22)31(26(29)20-11-8-12-21(28)16-20)27(30)24-13-7-6-10-19(24)5/h6-18,29-30H,1-5H3/b29-26+,30-27+
InChIKeyJUNNWELSYOQTLB-YLTBFOCOSA-N
MW476.46 g/mol
LogP7.86
Rot. Bonds5

About N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide

N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide (PubChem CID 145257750) has the molecular formula C27H30BrN3 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide
PubChem CID145257750
Molecular FormulaC27H30BrN3
Molecular Weight476.46 g/mol
Exact Mass475.16
IUPAC NameN-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\c1cccc(Br)c1)N(/C(=N/[H])c1ccccc1C)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H30BrN3/c1-17(2)22-14-9-15-23(18(3)4)25(22)31(26(29)20-11-8-12-21(28)16-20)27(30)24-13-7-6-10-19(24)5/h6-18,29-30H,1-5H3/b29-26+,30-27+
InChIKeyJUNNWELSYOQTLB-YLTBFOCOSA-N
XLogP7.86
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-(2,6-dimethylphenyl)-N-(2-methylpropanimidoyl)benzenecarboximidamide
CID 134550788
1-(3-bromophenyl)-N-[2,6-di(propan-2-yl)phenyl]-1-phenylmethanimine
CID 58238566
N-[2-[(3-bromobenzoyl)amino]ethyl]-2-methylbenzamide
CID 108539696
(3-bromophenyl)-(4-methoxy-3-methylphenyl)methanimine
CID 87178024
N-(4-bromo-2-propan-2-ylphenyl)-2-methylbenzamide
CID 804702
(3-bromophenyl)-(2-methylphenyl)methanol
CID 60798541
2-benzyl-1-(3-bromophenyl)-3-cyclobutylbutan-1-imine
CID 144906483
N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide
CID 144761377
(3-bromophenyl)-pyrrolidin-1-ylmethanimine
CID 62047755
N-[2,6-di(propan-2-yl)phenyl]-3-hydroxy-N-(3-hydroxybenzoyl)benzamide
CID 177222127
2-[2,6-di(propan-2-yl)benzenecarboximidoyl]phenol;ruthenium
CID 175907003
methanimidoyl 3-bromobenzenecarboximidate
CID 126634073

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide?
The IUPAC name of N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide (CID 145257750) is N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide.
What is the SMILES notation for N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide?
The canonical SMILES for N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide is [H]/N=C(\c1cccc(Br)c1)N(/C(=N/[H])c1ccccc1C)c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide?
The InChIKey is JUNNWELSYOQTLB-YLTBFOCOSA-N. The full InChI is InChI=1S/C27H30BrN3/c1-17(2)22-14-9-15-23(18(3)4)25(22)31(26(29)20-11-8-12-21(28)16-20)27(30)24-13-7-6-10-19(24)5/h6-18,29-30H,1-5H3/b29-26+,30-27+.
What are the key properties of N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide?
N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide has a molecular weight of 476.46 g/mol, XLogP of 7.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobenzenecarboximidoyl)-N-[2,6-di(propan-2-yl)phenyl]-2-methylbenzenecarboximidamide is sourced from PubChem (CID 145257750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).