N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide

C16H21NO2 — CID 98736172

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C16H21NO2/c1-2-19-14-7-5-12(6-8-14)16(18)17-15-10-11-3-4-13(15)9-11/h5-8,11,13,15H,2-4,9-10H2,1H3,(H,17,18)/t11-,13-,15-/m0/s1
InChIKeyQWQABBQPWXLFIW-WHOFXGATSA-N
MW259.35 g/mol
LogP3.00
Rot. Bonds4

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide (PubChem CID 98736172) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide
PubChem CID98736172
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C16H21NO2/c1-2-19-14-7-5-12(6-8-14)16(18)17-15-10-11-3-4-13(15)9-11/h5-8,11,13,15H,2-4,9-10H2,1H3,(H,17,18)/t11-,13-,15-/m0/s1
InChIKeyQWQABBQPWXLFIW-WHOFXGATSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
CID 100533999
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-iodobenzamide
CID 2231103
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 6952784
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 11907103
N-(2-bicyclo[2.2.1]heptanyl)-4-(bromomethyl)benzamide
CID 102851737
4-ethoxy-N-[2-(hydroxymethyl)cyclopentyl]benzamide
CID 103751428
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-4-ethoxybenzamide
CID 51163159
N-(2-bicyclo[2.2.1]heptanyl)-4-ethoxybenzenesulfonamide
CID 4297774
N-(2-bicyclo[2.2.1]heptanyl)-4-[ethyl(ethylsulfonyl)amino]benzamide
CID 53289335
N-(2-bicyclo[2.2.1]heptanyl)-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287255

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide (CID 98736172) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide?
The InChIKey is QWQABBQPWXLFIW-WHOFXGATSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-19-14-7-5-12(6-8-14)16(18)17-15-10-11-3-4-13(15)9-11/h5-8,11,13,15H,2-4,9-10H2,1H3,(H,17,18)/t11-,13-,15-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide has a molecular weight of 259.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide is sourced from PubChem (CID 98736172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).