N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide

C21H30N4O2 — CID 98595972

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide
SMILESC[C@H](O)CNc1nc2ccccc2n1CC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H30N4O2/c1-13(26)11-22-21-24-18-5-3-4-6-19(18)25(21)12-20(27)23-14(2)17-10-15-7-8-16(17)9-15/h3-6,13-17,26H,7-12H2,1-2H3,(H,22,24)(H,23,27)/t13-,14-,15-,16-,17-/m0/s1
InChIKeyHFLKBANDAROBHA-WOYTXXSLSA-N
MW370.50 g/mol
LogP2.77
Rot. Bonds7

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide (PubChem CID 98595972) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide
PubChem CID98595972
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide
SMILESC[C@H](O)CNc1nc2ccccc2n1CC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H30N4O2/c1-13(26)11-22-21-24-18-5-3-4-6-19(18)25(21)12-20(27)23-14(2)17-10-15-7-8-16(17)9-15/h3-6,13-17,26H,7-12H2,1-2H3,(H,22,24)(H,23,27)/t13-,14-,15-,16-,17-/m0/s1
InChIKeyHFLKBANDAROBHA-WOYTXXSLSA-N
XLogP2.77
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide with MolForge

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 3975167
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 98431117
2-[2-(2-hydroxypropylamino)benzimidazol-1-yl]-N-pentan-3-ylacetamide
CID 42971097
N-benzyl-2-[2-(2-hydroxypropylamino)benzimidazol-1-yl]acetamide
CID 46796492
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 98296829
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 98514360
2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 7024444
2-[2-(2-hydroxypropylamino)benzimidazol-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 5187497
N-[(4-fluorophenyl)methyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide
CID 92852670
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 129377497
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 129376007
N-(3,4-dimethylphenyl)-2-[2-(2-hydroxypropylamino)benzimidazol-1-yl]acetamide
CID 42971045

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide (CID 98595972) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide is C[C@H](O)CNc1nc2ccccc2n1CC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide?
The InChIKey is HFLKBANDAROBHA-WOYTXXSLSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-13(26)11-22-21-24-18-5-3-4-6-19(18)25(21)12-20(27)23-14(2)17-10-15-7-8-16(17)9-15/h3-6,13-17,26H,7-12H2,1-2H3,(H,22,24)(H,23,27)/t13-,14-,15-,16-,17-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide has a molecular weight of 370.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-[[(2S)-2-hydroxypropyl]amino]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 98595972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).