N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide

C22H26N4O6 — CID 87926871

IUPACN-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
SMILESCCN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N4O6/c1-5-26(13-23)21(28)17(10-14-6-8-16(27)9-7-14)25-22(29)24-15-11-18(30-2)20(32-4)19(12-15)31-3/h6-9,11-12,17,27H,5,10H2,1-4H3,(H2,24,25,29)
InChIKeySZAMZCXFUDVILS-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.48
Rot. Bonds9

About N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide

N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide (PubChem CID 87926871) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide.

Molecular Properties

Compound NameN-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
PubChem CID87926871
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC NameN-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
SMILESCCN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N4O6/c1-5-26(13-23)21(28)17(10-14-6-8-16(27)9-7-14)25-22(29)24-15-11-18(30-2)20(32-4)19(12-15)31-3/h6-9,11-12,17,27H,5,10H2,1-4H3,(H2,24,25,29)
InChIKeySZAMZCXFUDVILS-UHFFFAOYSA-N
XLogP2.48
TPSA133.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 87927796
2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide
CID 87927918
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(4-methylphenyl)methylcarbamoylamino]propanamide
CID 87927857
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide
CID 87926952
4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 87927939
cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87926752
N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3,4,5-trimethoxybenzamide
CID 13286134
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
CID 10343791
(2S)-2-(carbamoylamino)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 30475898
N-cyano-N-ethyl-3-naphthalen-2-yl-2-[(2-phenylcyclopropyl)carbamoylamino]propanamide
CID 87927831
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450
N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 87926841

Frequently Asked Questions

What is the IUPAC name of N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide?
The IUPAC name of N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide (CID 87926871) is N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide.
What is the SMILES notation for N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide?
The canonical SMILES for N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide is CCN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide?
The InChIKey is SZAMZCXFUDVILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-5-26(13-23)21(28)17(10-14-6-8-16(27)9-7-14)25-22(29)24-15-11-18(30-2)20(32-4)19(12-15)31-3/h6-9,11-12,17,27H,5,10H2,1-4H3,(H2,24,25,29).
What are the key properties of N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide?
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide has a molecular weight of 442.47 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 87926871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).