N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide

C18H17N3O3 — CID 108923056

IUPACN-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CNC(=O)CC#N)cc2)cc1
InChIInChI=1S/C18H17N3O3/c1-24-16-8-4-14(5-9-16)18(23)21-15-6-2-13(3-7-15)12-20-17(22)10-11-19/h2-9H,10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyFNFOMMKICWAZOG-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.48
Rot. Bonds6

About N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide

N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide (PubChem CID 108923056) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide
PubChem CID108923056
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CNC(=O)CC#N)cc2)cc1
InChIInChI=1S/C18H17N3O3/c1-24-16-8-4-14(5-9-16)18(23)21-15-6-2-13(3-7-15)12-20-17(22)10-11-19/h2-9H,10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyFNFOMMKICWAZOG-UHFFFAOYSA-N
XLogP2.48
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[[4-(4-methoxyphenoxy)phenyl]methyl]acetamide
CID 20984709
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-[4-(methylsulfanylmethyl)phenyl]benzamide
CID 86883709
N-[(4-fluorophenyl)methyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 87005885
1-N-[(4-chlorophenyl)methyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109047359
4-(cyanomethyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 82178795
N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
CID 108537249
2-cyano-N-[4-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923197
2-cyano-N-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]acetamide
CID 108923308
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 108923065
4-[4-(cyanomethyl)phenoxy]-N-[4-[4-(cyanomethyl)phenoxy]phenyl]benzamide;4-(4-cyanophenoxy)-N-[4-(4-cyanophenoxy)phenyl]benzamide;4-(4-methoxyphenoxy)-N-[4-(4-methoxyphenoxy)phenyl]benzamide
CID 158179575
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide (CID 108923056) is N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CNC(=O)CC#N)cc2)cc1.
What is the InChIKey of N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide?
The InChIKey is FNFOMMKICWAZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-16-8-4-14(5-9-16)18(23)21-15-6-2-13(3-7-15)12-20-17(22)10-11-19/h2-9H,10,12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide?
N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 323.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 108923056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).