[(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate

C17H22N2O2 — CID 100612346

IUPAC[(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1ccc(C(=O)O[C@@H](C#N)C2CC2)cc1
InChIInChI=1S/C17H22N2O2/c1-3-19(4-2)12-13-5-7-15(8-6-13)17(20)21-16(11-18)14-9-10-14/h5-8,14,16H,3-4,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyOVLVTVZUKGPWTD-INIZCTEOSA-N
MW286.38 g/mol
LogP2.99
Rot. Bonds7

About [(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate

[(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate (PubChem CID 100612346) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name[(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate
PubChem CID100612346
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1ccc(C(=O)O[C@@H](C#N)C2CC2)cc1
InChIInChI=1S/C17H22N2O2/c1-3-19(4-2)12-13-5-7-15(8-6-13)17(20)21-16(11-18)14-9-10-14/h5-8,14,16H,3-4,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyOVLVTVZUKGPWTD-INIZCTEOSA-N
XLogP2.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(diethylaminomethyl)benzoate
CID 786451
[(R)-cyano(cyclopropyl)methyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 95787350
[(1S)-1-cyclopropylprop-2-ynyl] 4-methylbenzoate
CID 97064638
1-[4-(diethylaminomethyl)phenyl]ethanone
CID 11571995
2-butoxyethyl 4-(diethylaminomethyl)benzoate
CID 100611648
methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
CID 34673655
propan-2-yl 4-ethylbenzoate
CID 583760
2-cyano-N-[4-(diethylaminomethyl)phenyl]acetamide
CID 168520957
3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 4-(diethylaminomethyl)benzoate
CID 119038618
4-[[[(2R)-2-cyanopropyl]-ethylamino]methyl]-N-phenylbenzamide
CID 51967572

Frequently Asked Questions

What is the IUPAC name of [(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate?
The IUPAC name of [(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate (CID 100612346) is [(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate.
What is the SMILES notation for [(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate?
The canonical SMILES for [(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate is CCN(CC)Cc1ccc(C(=O)O[C@@H](C#N)C2CC2)cc1.
What is the InChIKey of [(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate?
The InChIKey is OVLVTVZUKGPWTD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-19(4-2)12-13-5-7-15(8-6-13)17(20)21-16(11-18)14-9-10-14/h5-8,14,16H,3-4,9-10,12H2,1-2H3/t16-/m0/s1.
What are the key properties of [(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate?
[(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate has a molecular weight of 286.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-cyano(cyclopropyl)methyl] 4-(diethylaminomethyl)benzoate is sourced from PubChem (CID 100612346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).