N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide

C20H21N3O3 — CID 108923757

IUPACN-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccccc2CNC(=O)CC#N)cc1
InChIInChI=1S/C20H21N3O3/c1-26-17-9-6-15(7-10-17)8-11-20(25)23-18-5-3-2-4-16(18)14-22-19(24)12-13-21/h2-7,9-10H,8,11-12,14H2,1H3,(H,22,24)(H,23,25)
InChIKeyVMQLOYCSAPJEMK-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.80
Rot. Bonds8

About N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide

N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 108923757) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide
PubChem CID108923757
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccccc2CNC(=O)CC#N)cc1
InChIInChI=1S/C20H21N3O3/c1-26-17-9-6-15(7-10-17)8-11-20(25)23-18-5-3-2-4-16(18)14-22-19(24)12-13-21/h2-7,9-10H,8,11-12,14H2,1H3,(H,22,24)(H,23,25)
InChIKeyVMQLOYCSAPJEMK-UHFFFAOYSA-N
XLogP2.80
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]acetamide
CID 108923793
2-cyano-N-[2-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923594
2-cyano-N-[2-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923654
N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)propanamide
CID 110902384
N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 2397896
2-cyano-N-[[4-(4-methoxyphenoxy)phenyl]methyl]acetamide
CID 20984709
N-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923717
2-cyano-N-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]acetamide
CID 22684691
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108923539
2-cyano-N-[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923722
N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide
CID 108923056

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide (CID 108923757) is N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)Nc2ccccc2CNC(=O)CC#N)cc1.
What is the InChIKey of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is VMQLOYCSAPJEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-26-17-9-6-15(7-10-17)8-11-20(25)23-18-5-3-2-4-16(18)14-22-19(24)12-13-21/h2-7,9-10H,8,11-12,14H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide?
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 351.41 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 108923757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).