N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide

C15H29N2O+ — CID 89247176

IUPACN-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1C[N+](C)(CCCC)CCC1CC
InChIInChI=1S/C15H28N2O/c1-5-8-10-17(4)11-9-13(6-2)14(12-17)16-15(18)7-3/h7,13-14H,3,5-6,8-12H2,1-2,4H3/p+1/t13?,14-,17?/m0/s1
InChIKeyKNMIMTYDDCFHGB-UUCFBXCCSA-O
MW253.41 g/mol
LogP2.33
Rot. Bonds6

About N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide

N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide (PubChem CID 89247176) has the molecular formula C15H29N2O+ and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide
PubChem CID89247176
Molecular FormulaC15H29N2O+
Molecular Weight253.41 g/mol
Exact Mass253.23
IUPAC NameN-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1C[N+](C)(CCCC)CCC1CC
InChIInChI=1S/C15H28N2O/c1-5-8-10-17(4)11-9-13(6-2)14(12-17)16-15(18)7-3/h7,13-14H,3,5-6,8-12H2,1-2,4H3/p+1/t13?,14-,17?/m0/s1
InChIKeyKNMIMTYDDCFHGB-UUCFBXCCSA-O
XLogP2.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-Methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
CID 23034625
1-(2,5-Dimethylpiperazin-1-yl)prop-2-en-1-one
CID 64979937
1-[4-(Piperazin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 142769174
2-Fluoro-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 123204702
1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 170117100
1-[(2R,4R,5R)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 170117101
4-(Acrylamidomethyl)piperidine
CID 61792155
1-(4-Cyclopentylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 102365386
N-[4-(trifluoromethyl)piperidin-3-yl]prop-2-enamide
CID 165439453
1-[3-Amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one
CID 165440044
1-[3-Amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 165440045
N-[4-(trifluoromethyl)piperidin-3-yl]but-2-enamide
CID 165735944

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide (CID 89247176) is N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1C[N+](C)(CCCC)CCC1CC.
What is the InChIKey of N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide?
The InChIKey is KNMIMTYDDCFHGB-UUCFBXCCSA-O. The full InChI is InChI=1S/C15H28N2O/c1-5-8-10-17(4)11-9-13(6-2)14(12-17)16-15(18)7-3/h7,13-14H,3,5-6,8-12H2,1-2,4H3/p+1/t13?,14-,17?/m0/s1.
What are the key properties of N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide?
N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide has a molecular weight of 253.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-butyl-4-ethyl-1-methylpiperidin-1-ium-3-yl]prop-2-enamide is sourced from PubChem (CID 89247176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).