3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide

C21H25N5O — CID 154773455

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2ccc3c(c2)nc(CC)n3C2CC2)N=N1
InChIInChI=1S/C21H25N5O/c1-3-5-11-21(24-25-21)12-10-20(27)22-14-15-6-9-18-17(13-15)23-19(4-2)26(18)16-7-8-16/h1,6,9,13,16H,4-5,7-8,10-12,14H2,2H3,(H,22,27)
InChIKeyBWMSIZDFTQNFMM-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.91
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide (PubChem CID 154773455) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide
PubChem CID154773455
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2ccc3c(c2)nc(CC)n3C2CC2)N=N1
InChIInChI=1S/C21H25N5O/c1-3-5-11-21(24-25-21)12-10-20(27)22-14-15-6-9-18-17(13-15)23-19(4-2)26(18)16-7-8-16/h1,6,9,13,16H,4-5,7-8,10-12,14H2,2H3,(H,22,27)
InChIKeyBWMSIZDFTQNFMM-UHFFFAOYSA-N
XLogP3.91
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide
CID 146094947
N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]-2,3-dihydroxy-4-methylbenzamide
CID 166230679
1-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122013635
3-amino-N-[(1-cyclopropyl-2-methylbenzimidazol-5-yl)methyl]propanamide
CID 96679538
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide
CID 166417741
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 166423134
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide
CID 146152886
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]propanamide
CID 154783461
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-2-propan-2-yl-1,3-oxazol-5-yl)methyl]propanamide
CID 167846037

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide (CID 154773455) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide is C#CCCC1(CCC(=O)NCc2ccc3c(c2)nc(CC)n3C2CC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide?
The InChIKey is BWMSIZDFTQNFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-3-5-11-21(24-25-21)12-10-20(27)22-14-15-6-9-18-17(13-15)23-19(4-2)26(18)16-7-8-16/h1,6,9,13,16H,4-5,7-8,10-12,14H2,2H3,(H,22,27).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide has a molecular weight of 363.47 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropyl-2-ethylbenzimidazol-5-yl)methyl]propanamide is sourced from PubChem (CID 154773455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).