N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C23H34N2O4 — CID 55944466

IUPACN-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)NC(C)C2CC3CCC2C3)C(C)C)c1
InChIInChI=1S/C23H34N2O4/c1-13(2)21(23(27)24-14(3)20-9-15-6-7-16(20)8-15)25-22(26)17-10-18(28-4)12-19(11-17)29-5/h10-16,20-21H,6-9H2,1-5H3,(H,24,27)(H,25,26)/t14?,15?,16?,20?,21-/m0/s1
InChIKeyUACXHLMPEDZIHG-NQHKGHKJSA-N
MW402.54 g/mol
LogP3.40
Rot. Bonds8

About N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 55944466) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID55944466
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC NameN-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)NC(C)C2CC3CCC2C3)C(C)C)c1
InChIInChI=1S/C23H34N2O4/c1-13(2)21(23(27)24-14(3)20-9-15-6-7-16(20)8-15)25-22(26)17-10-18(28-4)12-19(11-17)29-5/h10-16,20-21H,6-9H2,1-5H3,(H,24,27)(H,25,26)/t14?,15?,16?,20?,21-/m0/s1
InChIKeyUACXHLMPEDZIHG-NQHKGHKJSA-N
XLogP3.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
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-[(2S)-1-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 98684028
N-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195012
cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676112
N-[(2R)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 98399077
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119616306
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dimethoxybenzamide
CID 98288796
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide
CID 98307224
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 124528243

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 55944466) is N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC(C)C2CC3CCC2C3)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is UACXHLMPEDZIHG-NQHKGHKJSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-13(2)21(23(27)24-14(3)20-9-15-6-7-16(20)8-15)25-22(26)17-10-18(28-4)12-19(11-17)29-5/h10-16,20-21H,6-9H2,1-5H3,(H,24,27)(H,25,26)/t14?,15?,16?,20?,21-/m0/s1.
What are the key properties of N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 402.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 55944466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).