2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide

C22H29N3O3 — CID 167840807

IUPAC2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide
SMILESCC1(C)CC(C(=O)N2CCCC2CNC(=O)c2ccccc2CC#N)CCO1
InChIInChI=1S/C22H29N3O3/c1-22(2)14-17(10-13-28-22)21(27)25-12-5-7-18(25)15-24-20(26)19-8-4-3-6-16(19)9-11-23/h3-4,6,8,17-18H,5,7,9-10,12-15H2,1-2H3,(H,24,26)
InChIKeyHIMRYHKAEBMPQH-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.68
Rot. Bonds5

About 2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide

2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide (PubChem CID 167840807) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide
PubChem CID167840807
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide
SMILESCC1(C)CC(C(=O)N2CCCC2CNC(=O)c2ccccc2CC#N)CCO1
InChIInChI=1S/C22H29N3O3/c1-22(2)14-17(10-13-28-22)21(27)25-12-5-7-18(25)15-24-20(26)19-8-4-3-6-16(19)9-11-23/h3-4,6,8,17-18H,5,7,9-10,12-15H2,1-2H3,(H,24,26)
InChIKeyHIMRYHKAEBMPQH-UHFFFAOYSA-N
XLogP2.68
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 82179126
2-methyl-N-[[1-(spiro[3.4]octane-2-carbonyl)pyrrolidin-2-yl]methyl]-1,3-dihydroindole-2-carboxamide
CID 167842374
2-(2-hydroxy-3,3-dimethylbutyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 146375083
1-[(4R)-2,2-dimethyloxan-4-yl]-2-phenylethanone
CID 915167
2,3-dihydro-1H-inden-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 106893430
N-[[1-(3-aminocyclopentanecarbonyl)piperidin-2-yl]methyl]benzamide
CID 119766246
2-(2-aminoethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
CID 83033529
2-fluoro-4-methoxy-N-[[(2R)-1-(2-thiaspiro[3.3]heptane-6-carbonyl)pyrrolidin-2-yl]methyl]benzamide
CID 167794962
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 47416436
[2-(methylaminomethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127304
2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137909

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide (CID 167840807) is 2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide is CC1(C)CC(C(=O)N2CCCC2CNC(=O)c2ccccc2CC#N)CCO1.
What is the InChIKey of 2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is HIMRYHKAEBMPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2)14-17(10-13-28-22)21(27)25-12-5-7-18(25)15-24-20(26)19-8-4-3-6-16(19)9-11-23/h3-4,6,8,17-18H,5,7,9-10,12-15H2,1-2H3,(H,24,26).
What are the key properties of 2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide?
2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 383.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 167840807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).