N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide

C21H29N3O5 — CID 139634541

IUPACN-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)NCC2CCC(C(=O)NCCC#N)CC2)cc1OC
InChIInChI=1S/C21H29N3O5/c1-27-17-12-19(29-3)18(28-2)11-16(17)21(26)24-13-14-5-7-15(8-6-14)20(25)23-10-4-9-22/h11-12,14-15H,4-8,10,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeySSXJEIGNVYZKCP-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.28
Rot. Bonds9

About N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide

N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide (PubChem CID 139634541) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide
PubChem CID139634541
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC NameN-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)NCC2CCC(C(=O)NCCC#N)CC2)cc1OC
InChIInChI=1S/C21H29N3O5/c1-27-17-12-19(29-3)18(28-2)11-16(17)21(26)24-13-14-5-7-15(8-6-14)20(25)23-10-4-9-22/h11-12,14-15H,4-8,10,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeySSXJEIGNVYZKCP-UHFFFAOYSA-N
XLogP2.28
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide
CID 139634585
2,4,5-trimethoxy-N-[[4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]cyclohexyl]methyl]benzamide
CID 139634551
2,4,5-trimethoxy-N-[[(3S)-1-methylpiperidin-3-yl]methyl]benzamide
CID 95213688
2,4,5-trimethoxy-N-propylbenzamide
CID 32736700
N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide
CID 55023434
N-[2-(cyclopropanecarbonylamino)ethyl]-3,4-dimethoxybenzamide
CID 32968765
N-cyclooctyl-2,4,5-trimethoxybenzamide
CID 912719
N-[2-(cyclopropanecarbonylamino)ethyl]-3-methoxy-4-methylbenzamide
CID 47120108
N-[2-(2-methoxy-4-methylphenoxy)ethyl]cyclopropanecarboxamide
CID 113101778
2-amino-N-(2-cyanoethyl)-5-methoxybenzamide
CID 115412506
5-amino-2-methoxy-N-(oxan-4-ylmethyl)benzamide
CID 55226609
N-[(3-aminocyclopentyl)methyl]-2-methoxy-5-methylbenzamide
CID 106121411

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide (CID 139634541) is N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide is COc1cc(OC)c(C(=O)NCC2CCC(C(=O)NCCC#N)CC2)cc1OC.
What is the InChIKey of N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
The InChIKey is SSXJEIGNVYZKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-27-17-12-19(29-3)18(28-2)11-16(17)21(26)24-13-14-5-7-15(8-6-14)20(25)23-10-4-9-22/h11-12,14-15H,4-8,10,13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide has a molecular weight of 403.48 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide is sourced from PubChem (CID 139634541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).