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

C23H35BrN4O3 — CID 123341810

IUPAC2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCC(C)C)c(Br)c1
InChIInChI=1S/C23H35BrN4O3/c1-15(2)14-26-22(30)20(11-16-7-5-4-6-8-16)27-23(25)28-21(29)12-17-9-10-18(31-3)13-19(17)24/h9-10,13,15-16,20H,4-8,11-12,14H2,1-3H3,(H,26,30)(H3,25,27,28,29)
InChIKeyIXRDVBWPQLYCFB-UHFFFAOYSA-N
MW495.46 g/mol
LogP3.54
Rot. Bonds9

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

2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (PubChem CID 123341810) has the molecular formula C23H35BrN4O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
PubChem CID123341810
Molecular FormulaC23H35BrN4O3
Molecular Weight495.46 g/mol
Exact Mass494.19
IUPAC Name2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCC(C)C)c(Br)c1
InChIInChI=1S/C23H35BrN4O3/c1-15(2)14-26-22(30)20(11-16-7-5-4-6-8-16)27-23(25)28-21(29)12-17-9-10-18(31-3)13-19(17)24/h9-10,13,15-16,20H,4-8,11-12,14H2,1-3H3,(H,26,30)(H3,25,27,28,29)
InChIKeyIXRDVBWPQLYCFB-UHFFFAOYSA-N
XLogP3.54
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (CID 123341810) is 2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is COc1ccc(CC(=O)N/C(N)=N/C(CC2CCCCC2)C(=O)NCC(C)C)c(Br)c1.
What is the InChIKey of 2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The InChIKey is IXRDVBWPQLYCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BrN4O3/c1-15(2)14-26-22(30)20(11-16-7-5-4-6-8-16)27-23(25)28-21(29)12-17-9-10-18(31-3)13-19(17)24/h9-10,13,15-16,20H,4-8,11-12,14H2,1-3H3,(H,26,30)(H3,25,27,28,29).
What are the key properties of 2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide has a molecular weight of 495.46 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[2-(2-bromo-4-methoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 123341810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).