2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide

C24H37BrN4O4 — CID 123141600

IUPAC2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCOc1cc(Br)c(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCC(C)C)cc1OC
InChIInChI=1S/C24H37BrN4O4/c1-15(2)14-27-23(31)19(10-16-8-6-5-7-9-16)28-24(26)29-22(30)12-17-11-20(32-3)21(33-4)13-18(17)25/h11,13,15-16,19H,5-10,12,14H2,1-4H3,(H,27,31)(H3,26,28,29,30)
InChIKeyKBGMUZPSOLDEDE-UHFFFAOYSA-N
MW525.49 g/mol
LogP3.55
Rot. Bonds10

About 2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide

2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (PubChem CID 123141600) has the molecular formula C24H37BrN4O4 and a molecular weight of 525.49 g/mol. Its IUPAC name is 2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
PubChem CID123141600
Molecular FormulaC24H37BrN4O4
Molecular Weight525.49 g/mol
Exact Mass524.20
IUPAC Name2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCOc1cc(Br)c(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCC(C)C)cc1OC
InChIInChI=1S/C24H37BrN4O4/c1-15(2)14-27-23(31)19(10-16-8-6-5-7-9-16)28-24(26)29-22(30)12-17-11-20(32-3)21(33-4)13-18(17)25/h11,13,15-16,19H,5-10,12,14H2,1-4H3,(H,27,31)(H3,26,28,29,30)
InChIKeyKBGMUZPSOLDEDE-UHFFFAOYSA-N
XLogP3.55
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
CID 123341810
(2R)-2-[[amino-[[2-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
CID 90285756
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(cyclohexylmethyl)propanamide
CID 90294435
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(cyclohexylmethyl)propanamide
CID 90285844
(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 138723472
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 123326688
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide
CID 90294648
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(6-chloro-3-pyridinyl)methyl]-3-cyclohexylpropanamide
CID 123703361
(2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 90285833
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 90285590
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-[bis(trifluoromethyl)amino]phenyl]methyl]-3-cyclohexylpropanamide
CID 175059700
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(3H-1,2,4-triazol-5-yl)phenyl]methyl]propanamide
CID 161421146

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (CID 123141600) is 2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is COc1cc(Br)c(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCC(C)C)cc1OC.
What is the InChIKey of 2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The InChIKey is KBGMUZPSOLDEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrN4O4/c1-15(2)14-27-23(31)19(10-16-8-6-5-7-9-16)28-24(26)29-22(30)12-17-11-20(32-3)21(33-4)13-18(17)25/h11,13,15-16,19H,5-10,12,14H2,1-4H3,(H,27,31)(H3,26,28,29,30).
What are the key properties of 2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide has a molecular weight of 525.49 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 123141600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).