N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide

C22H33NO4 — CID 98194442

IUPACN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc(OCC)c1OCC
InChIInChI=1S/C22H33NO4/c1-5-25-19-12-17(13-20(26-6-2)21(19)27-7-3)22(24)23-14(4)18-11-15-8-9-16(18)10-15/h12-16,18H,5-11H2,1-4H3,(H,23,24)/t14-,15+,16+,18-/m0/s1
InChIKeyWCECWPCLDCUPKK-LHHMISFZSA-N
MW375.51 g/mol
LogP4.44
Rot. Bonds9

About N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide (PubChem CID 98194442) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide
PubChem CID98194442
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC NameN-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc(OCC)c1OCC
InChIInChI=1S/C22H33NO4/c1-5-25-19-12-17(13-20(26-6-2)21(19)27-7-3)22(24)23-14(4)18-11-15-8-9-16(18)10-15/h12-16,18H,5-11H2,1-4H3,(H,23,24)/t14-,15+,16+,18-/m0/s1
InChIKeyWCECWPCLDCUPKK-LHHMISFZSA-N
XLogP4.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide with MolForge

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Related Compounds

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide
CID 98124243
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-3,5-dimethoxybenzamide
CID 43021469
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 43066584
N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide
CID 60618253
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-4-ethoxybenzamide
CID 51163159
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]pyridine-4-carboxamide
CID 98104808
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide
CID 98706669
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-3,4,5-triethoxybenzamide
CID 3472561
methyl 2-[4-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 98365374
methyl 2-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 129377141
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-hydroxy-4-methoxybenzamide
CID 79589931

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide (CID 98194442) is N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc(OCC)c1OCC.
What is the InChIKey of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide?
The InChIKey is WCECWPCLDCUPKK-LHHMISFZSA-N. The full InChI is InChI=1S/C22H33NO4/c1-5-25-19-12-17(13-20(26-6-2)21(19)27-7-3)22(24)23-14(4)18-11-15-8-9-16(18)10-15/h12-16,18H,5-11H2,1-4H3,(H,23,24)/t14-,15+,16+,18-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide?
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide has a molecular weight of 375.51 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 98194442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).