N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide

C22H34FN3O — CID 45225577

IUPACN-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide
SMILESC=CCCC(=O)N(CCN(C)C)CC1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C22H34FN3O/c1-4-5-12-22(27)26(15-14-24(2)3)17-19-9-8-13-25(16-19)18-20-10-6-7-11-21(20)23/h4,6-7,10-11,19H,1,5,8-9,12-18H2,2-3H3
InChIKeyDXQIYTNAPIDGBW-UHFFFAOYSA-N
MW375.53 g/mol
LogP3.39
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide

N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide (PubChem CID 45225577) has the molecular formula C22H34FN3O and a molecular weight of 375.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide
PubChem CID45225577
Molecular FormulaC22H34FN3O
Molecular Weight375.53 g/mol
Exact Mass375.27
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide
SMILESC=CCCC(=O)N(CCN(C)C)CC1CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C22H34FN3O/c1-4-5-12-22(27)26(15-14-24(2)3)17-19-9-8-13-25(16-19)18-20-10-6-7-11-21(20)23/h4,6-7,10-11,19H,1,5,8-9,12-18H2,2-3H3
InChIKeyDXQIYTNAPIDGBW-UHFFFAOYSA-N
XLogP3.39
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-phenylpropanamide
CID 42245149
N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-piperidin-1-ylacetamide
CID 45207108
2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide
CID 42593150
N-[2-(dimethylamino)ethyl]-3,3,3-trifluoro-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]propanamide
CID 45234068
methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate
CID 25478516
N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 25396069
N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 97271006
N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 25283890
N-[2-(dimethylamino)ethyl]-3-(3,5-dimethylpyrazol-1-yl)-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]propanamide
CID 25310727
2-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]benzamide
CID 45211956
N-[2-(dimethylamino)ethyl]-1-ethyl-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]piperidine-4-carboxamide
CID 42396155
N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide
CID 42241946

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide (CID 45225577) is N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide is C=CCCC(=O)N(CCN(C)C)CC1CCCN(Cc2ccccc2F)C1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide?
The InChIKey is DXQIYTNAPIDGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O/c1-4-5-12-22(27)26(15-14-24(2)3)17-19-9-8-13-25(16-19)18-20-10-6-7-11-21(20)23/h4,6-7,10-11,19H,1,5,8-9,12-18H2,2-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide?
N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide has a molecular weight of 375.53 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide is sourced from PubChem (CID 45225577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).