N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide

C21H29N3O — CID 46972839

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide
SMILESCc1cc(C)c2nc(CCC(=O)NC(C)C3CC4CCC3C4)[nH]c2c1
InChIInChI=1S/C21H29N3O/c1-12-8-13(2)21-18(9-12)23-19(24-21)6-7-20(25)22-14(3)17-11-15-4-5-16(17)10-15/h8-9,14-17H,4-7,10-11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyXSTKPWRQUPPZCW-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.05
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide (PubChem CID 46972839) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide
PubChem CID46972839
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide
SMILESCc1cc(C)c2nc(CCC(=O)NC(C)C3CC4CCC3C4)[nH]c2c1
InChIInChI=1S/C21H29N3O/c1-12-8-13(2)21-18(9-12)23-19(24-21)6-7-20(25)22-14(3)17-11-15-4-5-16(17)10-15/h8-9,14-17H,4-7,10-11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyXSTKPWRQUPPZCW-UHFFFAOYSA-N
XLogP4.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-pyridin-4-ylpropanamide
CID 124828623
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 43009006
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 51163155
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 98613263
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51290020
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-chloro-3-methylphenoxy)butanamide
CID 98606543
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
3-(1,3-benzothiazol-2-yl)-N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 2401628
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(methylamino)butanamide
CID 60841318
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-cyclohexylpropanamide
CID 98329878
sodium 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-oxohexanoate
CID 154802194

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide (CID 46972839) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide is Cc1cc(C)c2nc(CCC(=O)NC(C)C3CC4CCC3C4)[nH]c2c1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide?
The InChIKey is XSTKPWRQUPPZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-12-8-13(2)21-18(9-12)23-19(24-21)6-7-20(25)22-14(3)17-11-15-4-5-16(17)10-15/h8-9,14-17H,4-7,10-11H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide has a molecular weight of 339.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide is sourced from PubChem (CID 46972839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).