(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide

C24H38N4O4 — CID 90294648

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide (PubChem CID 90294648) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide
• PubChem CID: 90294648
• Molecular Formula: C24H38N4O4
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.29
• IUPAC Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide
• SMILES: CCC(C)NC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C24H38N4O4/c1-5-16(2)26-23(30)19(13-17-9-7-6-8-10-17)27-24(25)28-22(29)15-18-11-12-20(31-3)21(14-18)32-4/h11-12,14,16-17,19H,5-10,13,15H2,1-4H3,(H,26,30)(H3,25,27,28,29)/t16?,19-/m1/s1
• InChIKey: LBGZWRVTDIMSBD-LRTDYKAYSA-N
• XLogP: 2.93
• TPSA: 115.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide?

The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide (CID 90294648) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide.

What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide?

The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide is CCC(C)NC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1.

What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide?

The InChIKey is LBGZWRVTDIMSBD-LRTDYKAYSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-5-16(2)26-23(30)19(13-17-9-7-6-8-10-17)27-24(25)28-22(29)15-18-11-12-20(31-3)21(14-18)32-4/h11-12,14,16-17,19H,5-10,13,15H2,1-4H3,(H,26,30)(H3,25,27,28,29)/t16?,19-/m1/s1.

What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide?

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide has a molecular weight of 446.59 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide is sourced from PubChem (CID 90294648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).