N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide

C20H29N3O6 — CID 139634585

IUPACN-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)NCC2CCC(C(=O)NCC(N)=O)CC2)cc1OC
InChIInChI=1S/C20H29N3O6/c1-27-15-9-17(29-3)16(28-2)8-14(15)20(26)22-10-12-4-6-13(7-5-12)19(25)23-11-18(21)24/h8-9,12-13H,4-7,10-11H2,1-3H3,(H2,21,24)(H,22,26)(H,23,25)
InChIKeyISTBYUHOPWPYHK-UHFFFAOYSA-N
MW407.47 g/mol
LogP0.85
Rot. Bonds9

About N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide

N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide (PubChem CID 139634585) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide
PubChem CID139634585
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC NameN-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)NCC2CCC(C(=O)NCC(N)=O)CC2)cc1OC
InChIInChI=1S/C20H29N3O6/c1-27-15-9-17(29-3)16(28-2)8-14(15)20(26)22-10-12-4-6-13(7-5-12)19(25)23-11-18(21)24/h8-9,12-13H,4-7,10-11H2,1-3H3,(H2,21,24)(H,22,26)(H,23,25)
InChIKeyISTBYUHOPWPYHK-UHFFFAOYSA-N
XLogP0.85
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2-cyanoethylcarbamoyl)cyclohexyl]methyl]-2,4,5-trimethoxybenzamide
CID 139634541
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
N-[(4-aminocyclohexyl)methyl]-3,4-dimethoxybenzamide
CID 106124772
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 110687188
N-[(3-aminocyclopentyl)methyl]-2-methoxy-5-methylbenzamide
CID 106121411
5-amino-2-methoxy-N-(oxan-4-ylmethyl)benzamide
CID 55226609
3-amino-N-(cyclopropylmethyl)-4-methoxybenzamide
CID 16788362
N-[2-(cyclopropanecarbonylamino)ethyl]-3,4-dimethoxybenzamide
CID 32968765
2,4,5-trimethoxy-N-propylbenzamide
CID 32736700
2-amino-4,5-dimethoxy-N-(oxan-3-ylmethyl)benzamide
CID 61140420
2-amino-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-methoxybenzamide
CID 166391046

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide (CID 139634585) is N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide is COc1cc(OC)c(C(=O)NCC2CCC(C(=O)NCC(N)=O)CC2)cc1OC.
What is the InChIKey of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
The InChIKey is ISTBYUHOPWPYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-27-15-9-17(29-3)16(28-2)8-14(15)20(26)22-10-12-4-6-13(7-5-12)19(25)23-11-18(21)24/h8-9,12-13H,4-7,10-11H2,1-3H3,(H2,21,24)(H,22,26)(H,23,25).
What are the key properties of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide?
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide has a molecular weight of 407.47 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]cyclohexyl]methyl]-2,4,5-trimethoxybenzamide is sourced from PubChem (CID 139634585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).