3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile

C25H24N2 — CID 3602948

IUPAC3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
SMILESCc1cc(N2CCCC2)c(C)cc1C=C(C#N)c1ccc2ccccc2c1
InChIInChI=1S/C25H24N2/c1-18-14-25(27-11-5-6-12-27)19(2)13-23(18)16-24(17-26)22-10-9-20-7-3-4-8-21(20)15-22/h3-4,7-10,13-16H,5-6,11-12H2,1-2H3
InChIKeyYOHDPZLCXIUVRO-UHFFFAOYSA-N
MW352.48 g/mol
LogP6.12
Rot. Bonds3

About 3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile

3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile (PubChem CID 3602948) has the molecular formula C25H24N2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
PubChem CID3602948
Molecular FormulaC25H24N2
Molecular Weight352.48 g/mol
Exact Mass352.19
IUPAC Name3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
SMILESCc1cc(N2CCCC2)c(C)cc1C=C(C#N)c1ccc2ccccc2c1
InChIInChI=1S/C25H24N2/c1-18-14-25(27-11-5-6-12-27)19(2)13-23(18)16-24(17-26)22-10-9-20-7-3-4-8-21(20)15-22/h3-4,7-10,13-16H,5-6,11-12H2,1-2H3
InChIKeyYOHDPZLCXIUVRO-UHFFFAOYSA-N
XLogP6.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-4-piperidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 5095678
(Z)-3-(2-methylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 118675612
3-(4,5-dimethoxy-2-methylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 4282383
3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5145578
(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 1277041
(Z)-3-(2,5-dimethylthiophen-3-yl)-2-naphthalen-2-ylprop-2-enenitrile
CID 177385434
2-(1H-benzimidazol-2-yl)-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 3410416
(E)-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-2-ylprop-2-enenitrile
CID 124548514
(E)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375488
3-(furan-3-yl)-2-naphthalen-2-ylprop-2-enenitrile
CID 3339582
3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3991442
2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2941149

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile?
The IUPAC name of 3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile (CID 3602948) is 3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile is Cc1cc(N2CCCC2)c(C)cc1C=C(C#N)c1ccc2ccccc2c1.
What is the InChIKey of 3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile?
The InChIKey is YOHDPZLCXIUVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2/c1-18-14-25(27-11-5-6-12-27)19(2)13-23(18)16-24(17-26)22-10-9-20-7-3-4-8-21(20)15-22/h3-4,7-10,13-16H,5-6,11-12H2,1-2H3.
What are the key properties of 3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile?
3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile has a molecular weight of 352.48 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile is sourced from PubChem (CID 3602948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).