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

C22H25N3O5 — CID 108922676

IUPACN-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2cccc(NC(=O)CC#N)c2)cc(OCC)c1OCC
InChIInChI=1S/C22H25N3O5/c1-4-28-18-12-15(13-19(29-5-2)21(18)30-6-3)22(27)25-17-9-7-8-16(14-17)24-20(26)10-11-23/h7-9,12-14H,4-6,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyNKWJFXKDDZZMCW-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.99
Rot. Bonds10

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

N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide (PubChem CID 108922676) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide
PubChem CID108922676
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2cccc(NC(=O)CC#N)c2)cc(OCC)c1OCC
InChIInChI=1S/C22H25N3O5/c1-4-28-18-12-15(13-19(29-5-2)21(18)30-6-3)22(27)25-17-9-7-8-16(14-17)24-20(26)10-11-23/h7-9,12-14H,4-6,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyNKWJFXKDDZZMCW-UHFFFAOYSA-N
XLogP3.99
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5-triethoxy-N-[3-[(3,4,5-triethoxybenzoyl)amino]phenyl]benzamide
CID 5007008
N-[3-[(2-cyanoacetyl)amino]phenyl]-3,5-dimethoxybenzamide
CID 108922675
tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate
CID 108920014
tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108917111
N-(4-cyanophenyl)-3,4,5-triethoxybenzamide
CID 1129663
2-cyano-N-[3-[[[2-(2-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923951
N-(3-acetylphenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 4846463
N-(9,10-dioxoanthracen-2-yl)-3,4,5-triethoxybenzamide
CID 2892221
3-chloro-5-ethoxy-N-[3-(propanoylamino)phenyl]-4-propoxybenzamide
CID 38024353
N-(2-cyanophenyl)-3,4,5-triethoxybenzamide
CID 3256014
3,4,5-triethoxy-N-(3-pyrazol-1-ylphenyl)benzamide
CID 55700576
2-cyano-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]acetamide
CID 108922770

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide (CID 108922676) is N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2cccc(NC(=O)CC#N)c2)cc(OCC)c1OCC.
What is the InChIKey of N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide?
The InChIKey is NKWJFXKDDZZMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-4-28-18-12-15(13-19(29-5-2)21(18)30-6-3)22(27)25-17-9-7-8-16(14-17)24-20(26)10-11-23/h7-9,12-14H,4-6,10H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide?
N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide has a molecular weight of 411.46 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-cyanoacetyl)amino]phenyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 108922676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).