N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide

C21H25N3O5 — CID 3813231

IUPACN-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O5/c1-27-17-11-16(12-18(28-2)21(17)29-3)14-23-24-20(26)10-9-19(25)22-13-15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,25)(H,24,26)
InChIKeySMRZCBQGBSRNGT-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.26
Rot. Bonds10

About N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide

N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide (PubChem CID 3813231) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
PubChem CID3813231
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O5/c1-27-17-11-16(12-18(28-2)21(17)29-3)14-23-24-20(26)10-9-19(25)22-13-15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,25)(H,24,26)
InChIKeySMRZCBQGBSRNGT-UHFFFAOYSA-N
XLogP2.26
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.26
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-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 137063527
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]pentanamide
CID 110506799
N-benzyl-N'-[(3-methylphenyl)methylideneamino]butanediamide
CID 3285949
N-benzyl-N'-[(E)-benzylideneamino]hexanediamide
CID 56689025
N-(2-phenylethyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 6260731
2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 134110411
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 59185880
N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 6144716
2-[4-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]-2,6-dimethoxyphenoxy]acetamide
CID 8826313

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide (CID 3813231) is N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide is COc1cc(C=NNC(=O)CCC(=O)NCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide?
The InChIKey is SMRZCBQGBSRNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-27-17-11-16(12-18(28-2)21(17)29-3)14-23-24-20(26)10-9-19(25)22-13-15-7-5-4-6-8-15/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,25)(H,24,26).
What are the key properties of N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide?
N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide has a molecular weight of 399.45 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 3813231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).