(Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile

C18H22FN3 — CID 146285714

IUPAC(Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile
SMILESCN/C(C)=C(\C#N)C1=C(C)CCN(Cc2cccc(F)c2)C1
InChIInChI=1S/C18H22FN3/c1-13-7-8-22(11-15-5-4-6-16(19)9-15)12-18(13)17(10-20)14(2)21-3/h4-6,9,21H,7-8,11-12H2,1-3H3/b17-14+
InChIKeyCYKDLCPDWUBUQB-SAPNQHFASA-N
MW299.39 g/mol
LogP3.36
Rot. Bonds4

About (Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile

(Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile (PubChem CID 146285714) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is (Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile
PubChem CID146285714
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name(Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile
SMILESCN/C(C)=C(\C#N)C1=C(C)CCN(Cc2cccc(F)c2)C1
InChIInChI=1S/C18H22FN3/c1-13-7-8-22(11-15-5-4-6-16(19)9-15)12-18(13)17(10-20)14(2)21-3/h4-6,9,21H,7-8,11-12H2,1-3H3/b17-14+
InChIKeyCYKDLCPDWUBUQB-SAPNQHFASA-N
XLogP3.36
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-fluorophenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 155926291
2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-ylidene]propanedinitrile
CID 23053141
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
N-[3-[[3-(3-fluoroanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenyl]acetamide
CID 95813211
5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369248
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
N-[3-cyano-5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-(3-cyano-4-methylsulfanylphenyl)acetamide
CID 167297861
1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazine
CID 46998417
5-[(3-fluorophenyl)methyl]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 53160831
1-[(3-fluorophenyl)methyl]-4-prop-2-ynylpiperazine
CID 138041794
1-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 63854996

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile?
The IUPAC name of (Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile (CID 146285714) is (Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile.
What is the SMILES notation for (Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile?
The canonical SMILES for (Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile is CN/C(C)=C(\C#N)C1=C(C)CCN(Cc2cccc(F)c2)C1.
What is the InChIKey of (Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile?
The InChIKey is CYKDLCPDWUBUQB-SAPNQHFASA-N. The full InChI is InChI=1S/C18H22FN3/c1-13-7-8-22(11-15-5-4-6-16(19)9-15)12-18(13)17(10-20)14(2)21-3/h4-6,9,21H,7-8,11-12H2,1-3H3/b17-14+.
What are the key properties of (Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile?
(Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile has a molecular weight of 299.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[(3-fluorophenyl)methyl]-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile is sourced from PubChem (CID 146285714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).