N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

C21H31NO4 — CID 43009006

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)NC(C)C2CC3CCC2C3)cc(OC)c1OC
InChIInChI=1S/C21H31NO4/c1-13(17-10-14-5-7-16(17)9-14)22-20(23)8-6-15-11-18(24-2)21(26-4)19(12-15)25-3/h11-14,16-17H,5-10H2,1-4H3,(H,22,23)
InChIKeyQXFZIBQCWPRDBC-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.59
Rot. Bonds8

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 43009006) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID43009006
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)NC(C)C2CC3CCC2C3)cc(OC)c1OC
InChIInChI=1S/C21H31NO4/c1-13(17-10-14-5-7-16(17)9-14)22-20(23)8-6-15-11-18(24-2)21(26-4)19(12-15)25-3/h11-14,16-17H,5-10H2,1-4H3,(H,22,23)
InChIKeyQXFZIBQCWPRDBC-UHFFFAOYSA-N
XLogP3.59
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 129376495
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98399064
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3,4,5-trimethoxybenzamide
CID 98124243
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-pyridin-4-ylpropanamide
CID 124828623
methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
CID 108808723
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-2-methoxybenzamide
CID 46449850
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-3,5-dimethoxybenzamide
CID 43021469
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxyethylamino)acetamide
CID 129429061
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 54924868

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 43009006) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(CCC(=O)NC(C)C2CC3CCC2C3)cc(OC)c1OC.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is QXFZIBQCWPRDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-13(17-10-14-5-7-16(17)9-14)22-20(23)8-6-15-11-18(24-2)21(26-4)19(12-15)25-3/h11-14,16-17H,5-10H2,1-4H3,(H,22,23).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 361.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 43009006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).