N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide

C20H21N3O5 — CID 108923065

IUPACN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccc(NC(=O)CC#N)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O5/c1-26-16-10-14(11-17(27-2)19(16)28-3)20(25)22-12-13-4-6-15(7-5-13)23-18(24)8-9-21/h4-7,10-11H,8,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVPISRTLIIYOPQD-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.49
Rot. Bonds8

About N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide

N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 108923065) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID108923065
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccc(NC(=O)CC#N)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O5/c1-26-16-10-14(11-17(27-2)19(16)28-3)20(25)22-12-13-4-6-15(7-5-13)23-18(24)8-9-21/h4-7,10-11H,8,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVPISRTLIIYOPQD-UHFFFAOYSA-N
XLogP2.49
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyano-N-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]acetamide
CID 108923308
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108923285
N-[(4-acetamidophenyl)methyl]-3-chloro-4,5-dimethoxybenzamide
CID 46519975
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
2-cyano-N-[4-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923197
2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923167
N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide
CID 108923056
2-cyano-N-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923257
N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide
CID 168523403
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide
CID 108923199
N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 25054826
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-hydroxybenzamide
CID 108923117

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide (CID 108923065) is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2ccc(NC(=O)CC#N)cc2)cc(OC)c1OC.
What is the InChIKey of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is VPISRTLIIYOPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-26-16-10-14(11-17(27-2)19(16)28-3)20(25)22-12-13-4-6-15(7-5-13)23-18(24)8-9-21/h4-7,10-11H,8,12H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide?
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 383.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 108923065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).