N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide

C25H26BrCl2N5O2 — CID 142270983

IUPACN-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide
SMILESCC1C(Cl)=C(Cl)C=CC1C(CCN)C(=O)Nc1ccc(N)c(/C(N)=N/C(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C25H26BrCl2N5O2/c1-13-17(6-7-20(27)22(13)28)18(9-10-29)25(35)32-16-5-8-21(30)19(12-16)23(31)33-24(34)14-3-2-4-15(26)11-14/h2-8,11-13,17-18H,9-10,29-30H2,1H3,(H,32,35)(H2,31,33,34)
InChIKeyLLBINBPHANMEFQ-UHFFFAOYSA-N
MW579.33 g/mol
LogP4.99
Rot. Bonds7

About N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide

N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide (PubChem CID 142270983) has the molecular formula C25H26BrCl2N5O2 and a molecular weight of 579.33 g/mol. Its IUPAC name is N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide.

Molecular Properties

Compound NameN-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide
PubChem CID142270983
Molecular FormulaC25H26BrCl2N5O2
Molecular Weight579.33 g/mol
Exact Mass577.06
IUPAC NameN-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide
SMILESCC1C(Cl)=C(Cl)C=CC1C(CCN)C(=O)Nc1ccc(N)c(/C(N)=N/C(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C25H26BrCl2N5O2/c1-13-17(6-7-20(27)22(13)28)18(9-10-29)25(35)32-16-5-8-21(30)19(12-16)23(31)33-24(34)14-3-2-4-15(26)11-14/h2-8,11-13,17-18H,9-10,29-30H2,1H3,(H,32,35)(H2,31,33,34)
InChIKeyLLBINBPHANMEFQ-UHFFFAOYSA-N
XLogP4.99
TPSA136.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.33
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide with MolForge

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Related Compounds

4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270772
N-[amino-[5-[[4-amino-2-(3,4-dichloro-5-methylcyclohexa-1,3-dien-1-yl)butanoyl]amino]-2-propylphenyl]methylidene]-4-methoxybenzamide
CID 142270696
3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide
CID 142270647
3-bromo-N-(4-chloro-3-fluorophenyl)benzamide
CID 60776244
4-amino-N-(4-amino-3-ethanimidoylphenyl)-2-(3,4-dichloro-2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)butanamide
CID 142270726
4-amino-N-[4-amino-3-(C,N-dimethylcarbonimidoyl)phenyl]-2-(3,4-dichloro-2-methoxyphenyl)butanamide
CID 88964506
3-bromo-N-sulfanylidenebenzamide
CID 58039708
N-(4-amino-3-chlorophenyl)-3,5-dibromobenzamide
CID 107971082
3-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 5233749
3-bromo-N-(3-chloro-4-fluorophenyl)benzamide
CID 789113
N-(4-bromophenyl)-3-(2-ethylbutanoylamino)benzamide
CID 1241654
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide?
The IUPAC name of N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide (CID 142270983) is N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide.
What is the SMILES notation for N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide?
The canonical SMILES for N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide is CC1C(Cl)=C(Cl)C=CC1C(CCN)C(=O)Nc1ccc(N)c(/C(N)=N/C(=O)c2cccc(Br)c2)c1.
What is the InChIKey of N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide?
The InChIKey is LLBINBPHANMEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrCl2N5O2/c1-13-17(6-7-20(27)22(13)28)18(9-10-29)25(35)32-16-5-8-21(30)19(12-16)23(31)33-24(34)14-3-2-4-15(26)11-14/h2-8,11-13,17-18H,9-10,29-30H2,1H3,(H,32,35)(H2,31,33,34).
What are the key properties of N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide?
N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide has a molecular weight of 579.33 g/mol, XLogP of 4.99, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-amino-5-[[4-amino-2-(4,5-dichloro-6-methylcyclohexa-2,4-dien-1-yl)butanoyl]amino]phenyl]methylidene]-3-bromobenzamide is sourced from PubChem (CID 142270983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).