N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide

C20H29NO3 — CID 98706669

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide
SMILESCCOCc1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1OC
InChIInChI=1S/C20H29NO3/c1-4-24-12-17-11-16(7-8-19(17)23-3)20(22)21-13(2)18-10-14-5-6-15(18)9-14/h7-8,11,13-15,18H,4-6,9-10,12H2,1-3H3,(H,21,22)/t13-,14-,15-,18+/m0/s1
InChIKeyIOKKNGKLRPISCD-YRBFXIGRSA-N
MW331.46 g/mol
LogP3.79
Rot. Bonds7

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide (PubChem CID 98706669) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide
PubChem CID98706669
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide
SMILESCCOCc1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1OC
InChIInChI=1S/C20H29NO3/c1-4-24-12-17-11-16(7-8-19(17)23-3)20(22)21-13(2)18-10-14-5-6-15(18)9-14/h7-8,11,13-15,18H,4-6,9-10,12H2,1-3H3,(H,21,22)/t13-,14-,15-,18+/m0/s1
InChIKeyIOKKNGKLRPISCD-YRBFXIGRSA-N
XLogP3.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide with MolForge

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-hydroxy-4-methoxybenzamide
CID 79589931
methyl 2-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 129377141
methyl 2-[4-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 98365374
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 124528243
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxy-3-nitrobenzamide
CID 129376617
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-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-triethoxybenzamide
CID 98194442
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzamide
CID 46559779
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dimethoxybenzamide
CID 98288796
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98399064

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide (CID 98706669) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide is CCOCc1cc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1OC.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide?
The InChIKey is IOKKNGKLRPISCD-YRBFXIGRSA-N. The full InChI is InChI=1S/C20H29NO3/c1-4-24-12-17-11-16(7-8-19(17)23-3)20(22)21-13(2)18-10-14-5-6-15(18)9-14/h7-8,11,13-15,18H,4-6,9-10,12H2,1-3H3,(H,21,22)/t13-,14-,15-,18+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide has a molecular weight of 331.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(ethoxymethyl)-4-methoxybenzamide is sourced from PubChem (CID 98706669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).