(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide

C23H30N4O4 — CID 90285562

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1OC
InChIInChI=1S/C23H30N4O4/c1-15(2)25-22(29)18(12-16-8-6-5-7-9-16)26-23(24)27-21(28)14-17-10-11-19(30-3)20(13-17)31-4/h5-11,13,15,18H,12,14H2,1-4H3,(H,25,29)(H3,24,26,27,28)/t18-/m1/s1
InChIKeyPONLTLBIGRYRJJ-GOSISDBHSA-N
MW426.52 g/mol
LogP1.81
Rot. Bonds9

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 90285562) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID90285562
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1OC
InChIInChI=1S/C23H30N4O4/c1-15(2)25-22(29)18(12-16-8-6-5-7-9-16)26-23(24)27-21(28)14-17-10-11-19(30-3)20(13-17)31-4/h5-11,13,15,18H,12,14H2,1-4H3,(H,25,29)(H3,24,26,27,28)/t18-/m1/s1
InChIKeyPONLTLBIGRYRJJ-GOSISDBHSA-N
XLogP1.81
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 90285562) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is PONLTLBIGRYRJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-15(2)25-22(29)18(12-16-8-6-5-7-9-16)26-23(24)27-21(28)14-17-10-11-19(30-3)20(13-17)31-4/h5-11,13,15,18H,12,14H2,1-4H3,(H,25,29)(H3,24,26,27,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 426.52 g/mol, XLogP of 1.81, 9 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]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 90285562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).