N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide

C17H27N3O2 — CID 11912224

IUPACN-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide
SMILESCC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)N(C)CCC#N
InChIInChI=1S/C17H27N3O2/c1-3-13-12-20(17(22)14-5-6-14)10-7-15(13)11-16(21)19(2)9-4-8-18/h13-15H,3-7,9-12H2,1-2H3/t13-,15-/m0/s1
InChIKeyOWDPGQZQBIMKGY-ZFWWWQNUSA-N
MW305.42 g/mol
LogP2.03
Rot. Bonds6

About N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide

N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide (PubChem CID 11912224) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide
PubChem CID11912224
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC NameN-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide
SMILESCC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)N(C)CCC#N
InChIInChI=1S/C17H27N3O2/c1-3-13-12-20(17(22)14-5-6-14)10-7-15(13)11-16(21)19(2)9-4-8-18/h13-15H,3-7,9-12H2,1-2H3/t13-,15-/m0/s1
InChIKeyOWDPGQZQBIMKGY-ZFWWWQNUSA-N
XLogP2.03
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide (CID 11912224) is N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide is CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)N(C)CCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide?
The InChIKey is OWDPGQZQBIMKGY-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-13-12-20(17(22)14-5-6-14)10-7-15(13)11-16(21)19(2)9-4-8-18/h13-15H,3-7,9-12H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide?
N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide has a molecular weight of 305.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 11912224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).