N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide

C21H23N3O5 — CID 113064337

IUPACN-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCN(C(C)=O)c2ccc(C#N)cc2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5/c1-14(25)24(17-7-5-15(13-22)6-8-17)10-9-23-21(26)16-11-18(27-2)20(29-4)19(12-16)28-3/h5-8,11-12H,9-10H2,1-4H3,(H,23,26)
InChIKeyPRYYJFNIVFADGZ-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.37
Rot. Bonds8

About N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide

N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 113064337) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide
PubChem CID113064337
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCN(C(C)=O)c2ccc(C#N)cc2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5/c1-14(25)24(17-7-5-15(13-22)6-8-17)10-9-23-21(26)16-11-18(27-2)20(29-4)19(12-16)28-3/h5-8,11-12H,9-10H2,1-4H3,(H,23,26)
InChIKeyPRYYJFNIVFADGZ-UHFFFAOYSA-N
XLogP2.37
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(N-acetyl-2-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide
CID 113064117
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-methoxybenzamide
CID 113064327
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113064357
tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate
CID 113064370
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-2-bromobenzamide
CID 113064324
N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]-3,4-dimethylbenzamide
CID 113061310
N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3,4-dimethoxybenzamide
CID 113064623
N-[2-(N-acetyl-3,4,5-trimethoxyanilino)ethyl]thiophene-2-carboxamide
CID 113063397
N-[2-(N-acetyl-4-cyanoanilino)ethyl]pentanamide
CID 113064309
3-(N-acetyl-4-cyanoanilino)-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 113135055
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
N-[2-(N-acetyl-3-chloro-4-methoxyanilino)ethyl]-4-chlorobenzamide
CID 113060236

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide (CID 113064337) is N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCN(C(C)=O)c2ccc(C#N)cc2)cc(OC)c1OC.
What is the InChIKey of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is PRYYJFNIVFADGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14(25)24(17-7-5-15(13-22)6-8-17)10-9-23-21(26)16-11-18(27-2)20(29-4)19(12-16)28-3/h5-8,11-12H,9-10H2,1-4H3,(H,23,26).
What are the key properties of N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide?
N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 397.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-acetyl-4-cyanoanilino)ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 113064337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).