N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide

C19H25FN2O3 — CID 95967411

IUPACN-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)N[C@@H](C)c2cc(OC)c(OC)cc2F)CC1
InChIInChI=1S/C19H25FN2O3/c1-5-8-22-9-6-14(7-10-22)19(23)21-13(2)15-11-17(24-3)18(25-4)12-16(15)20/h1,11-14H,6-10H2,2-4H3,(H,21,23)/t13-/m0/s1
InChIKeyJPBKTVSKAPOEJL-ZDUSSCGKSA-N
MW348.42 g/mol
LogP2.37
Rot. Bonds6

About N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide

N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide (PubChem CID 95967411) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide
PubChem CID95967411
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC NameN-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide
SMILESC#CCN1CCC(C(=O)N[C@@H](C)c2cc(OC)c(OC)cc2F)CC1
InChIInChI=1S/C19H25FN2O3/c1-5-8-22-9-6-14(7-10-22)19(23)21-13(2)15-11-17(24-3)18(25-4)12-16(15)20/h1,11-14H,6-10H2,2-4H3,(H,21,23)/t13-/m0/s1
InChIKeyJPBKTVSKAPOEJL-ZDUSSCGKSA-N
XLogP2.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119785388
3-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 119785349
1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002189
1-prop-2-ynyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 51091244
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]piperidine-2-carboxamide
CID 119324627
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-5-methylpyrazolidine-3-carboxamide
CID 134068445
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 119785383
2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 97334210
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 100773907
4-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]butanamide
CID 119324659
1-[(4-chlorophenyl)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 133161823
1-[(2,6-dichlorophenyl)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 100621527

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide (CID 95967411) is N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide is C#CCN1CCC(C(=O)N[C@@H](C)c2cc(OC)c(OC)cc2F)CC1.
What is the InChIKey of N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide?
The InChIKey is JPBKTVSKAPOEJL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-5-8-22-9-6-14(7-10-22)19(23)21-13(2)15-11-17(24-3)18(25-4)12-16(15)20/h1,11-14H,6-10H2,2-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide?
N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide has a molecular weight of 348.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide is sourced from PubChem (CID 95967411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).