(2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C23H30N4O3 — CID 90286643

IUPAC(2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C23H30N4O3/c1-16(2)15-25-22(29)20(13-17-7-5-4-6-8-17)26-23(24)27-21(28)14-18-9-11-19(30-3)12-10-18/h4-12,16,20H,13-15H2,1-3H3,(H,25,29)(H3,24,26,27,28)/t20-/m1/s1
InChIKeyJZBRTVWARFSTRA-HXUWFJFHSA-N
MW410.52 g/mol
LogP2.05
Rot. Bonds9

About (2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 90286643) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID90286643
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name(2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C23H30N4O3/c1-16(2)15-25-22(29)20(13-17-7-5-4-6-8-17)26-23(24)27-21(28)14-18-9-11-19(30-3)12-10-18/h4-12,16,20H,13-15H2,1-3H3,(H,25,29)(H3,24,26,27,28)/t20-/m1/s1
InChIKeyJZBRTVWARFSTRA-HXUWFJFHSA-N
XLogP2.05
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.05
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 (2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 90286643) is (2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1.
What is the InChIKey of (2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is JZBRTVWARFSTRA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-16(2)15-25-22(29)20(13-17-7-5-4-6-8-17)26-23(24)27-21(28)14-18-9-11-19(30-3)12-10-18/h4-12,16,20H,13-15H2,1-3H3,(H,25,29)(H3,24,26,27,28)/t20-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 410.52 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(4-methoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 90286643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).