2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C21H27N3O4 — CID 134110411

IUPAC2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNC(C)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O4/c1-15(10-16-8-6-5-7-9-16)22-14-20(25)24-23-13-17-11-18(26-2)21(28-4)19(12-17)27-3/h5-9,11-13,15,22H,10,14H2,1-4H3,(H,24,25)/b23-13+
InChIKeyZOKIAMPGQLRXSH-YDZHTSKRSA-N
MW385.46 g/mol
LogP2.38
Rot. Bonds10

About 2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 134110411) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID134110411
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNC(C)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O4/c1-15(10-16-8-6-5-7-9-16)22-14-20(25)24-23-13-17-11-18(26-2)21(28-4)19(12-17)27-3/h5-9,11-13,15,22H,10,14H2,1-4H3,(H,24,25)/b23-13+
InChIKeyZOKIAMPGQLRXSH-YDZHTSKRSA-N
XLogP2.38
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 3813231
2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide
CID 138398701
N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylbutanamide
CID 9396743
2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 3110453
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 59185880
2-chloro-N-[2-oxo-2-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 6007933
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-(2-phenylethyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 6260731
2-amino-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 164718436
2-iodo-N-[2-oxo-2-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 6249457

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 134110411) is 2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CNC(C)Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is ZOKIAMPGQLRXSH-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15(10-16-8-6-5-7-9-16)22-14-20(25)24-23-13-17-11-18(26-2)21(28-4)19(12-17)27-3/h5-9,11-13,15,22H,10,14H2,1-4H3,(H,24,25)/b23-13+.
What are the key properties of 2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 385.46 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 134110411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).