N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide

C21H31NO4 — CID 60618253

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCC2CC3CCC2C3)cc(OCC)c1OCC
InChIInChI=1S/C21H31NO4/c1-4-24-18-11-16(12-19(25-5-2)20(18)26-6-3)21(23)22-13-17-10-14-7-8-15(17)9-14/h11-12,14-15,17H,4-10,13H2,1-3H3,(H,22,23)
InChIKeyRGJQUHIJPNFUQU-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.05
Rot. Bonds9

About N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide

N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide (PubChem CID 60618253) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide
PubChem CID60618253
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCC2CC3CCC2C3)cc(OCC)c1OCC
InChIInChI=1S/C21H31NO4/c1-4-24-18-11-16(12-19(25-5-2)20(18)26-6-3)21(23)22-13-17-10-14-7-8-15(17)9-14/h11-12,14-15,17H,4-10,13H2,1-3H3,(H,22,23)
InChIKeyRGJQUHIJPNFUQU-UHFFFAOYSA-N
XLogP4.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide
CID 98194442
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide
CID 3472561
4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzamide
CID 104782928
1-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]benzene-1,3-dicarboxamide
CID 98155306
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)benzamide
CID 63683122
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-hydroxy-3-methylbenzamide
CID 103956855
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloro-6-(ethylamino)pyridine-3-carboxamide
CID 63684481
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide
CID 77017130
3,4,5-triethoxy-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 60598287
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
CID 100533999
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 98755984
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide (CID 60618253) is N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCC2CC3CCC2C3)cc(OCC)c1OCC.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide?
The InChIKey is RGJQUHIJPNFUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-4-24-18-11-16(12-19(25-5-2)20(18)26-6-3)21(23)22-13-17-10-14-7-8-15(17)9-14/h11-12,14-15,17H,4-10,13H2,1-3H3,(H,22,23).
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide?
N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide has a molecular weight of 361.48 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide is sourced from PubChem (CID 60618253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).