1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine

C25H29N — CID 130216708

IUPAC1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine
SMILESC#Cc1ccc(C2CCN(C(=C)c3cc(CC)c(CC)cc3C)C2)cc1
InChIInChI=1S/C25H29N/c1-6-20-9-11-23(12-10-20)24-13-14-26(17-24)19(5)25-16-22(8-3)21(7-2)15-18(25)4/h1,9-12,15-16,24H,5,7-8,13-14,17H2,2-4H3
InChIKeyFVBRLWIFZNBCFS-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.56
Rot. Bonds5

About 1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine

1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine (PubChem CID 130216708) has the molecular formula C25H29N and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine.

Molecular Properties

Compound Name1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine
PubChem CID130216708
Molecular FormulaC25H29N
Molecular Weight343.51 g/mol
Exact Mass343.23
IUPAC Name1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine
SMILESC#Cc1ccc(C2CCN(C(=C)c3cc(CC)c(CC)cc3C)C2)cc1
InChIInChI=1S/C25H29N/c1-6-20-9-11-23(12-10-20)24-13-14-26(17-24)19(5)25-16-22(8-3)21(7-2)15-18(25)4/h1,9-12,15-16,24H,5,7-8,13-14,17H2,2-4H3
InChIKeyFVBRLWIFZNBCFS-UHFFFAOYSA-N
XLogP5.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethynylphenyl)-1-pent-1-en-2-ylpiperidine
CID 142350162
(Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine
CID 126514685
4-[1-[1-(4-cyclobutyl-2-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 134513386
1-cyclobutyl-4-ethenyl-2-ethyl-5-methylbenzene;N,N-dimethyl-3-(methylideneamino)but-3-en-1-amine;ethane;3-(4-ethynylphenyl)-1-methylpyrrolidine
CID 145157284
[4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone
CID 157289205
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
4-[2-[5-[1-[4-(4-ethynylphenyl)piperidin-1-yl]ethenyl]-2,4-dimethylphenyl]-3H-imidazo[4,5-c]pyridin-6-yl]morpholine
CID 142350141
4-[1-[1-(4-methylphenyl)ethenyl]piperidin-4-yl]benzonitrile
CID 130216383
4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56915433
1-[(4-ethynylphenyl)methyl]-3-(4-methylphenyl)piperidine
CID 167080839
N-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]cyclopropanecarboxamide
CID 89273037

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine?
The IUPAC name of 1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine (CID 130216708) is 1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine.
What is the SMILES notation for 1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine?
The canonical SMILES for 1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine is C#Cc1ccc(C2CCN(C(=C)c3cc(CC)c(CC)cc3C)C2)cc1.
What is the InChIKey of 1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine?
The InChIKey is FVBRLWIFZNBCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N/c1-6-20-9-11-23(12-10-20)24-13-14-26(17-24)19(5)25-16-22(8-3)21(7-2)15-18(25)4/h1,9-12,15-16,24H,5,7-8,13-14,17H2,2-4H3.
What are the key properties of 1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine?
1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine has a molecular weight of 343.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,5-diethyl-2-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrrolidine is sourced from PubChem (CID 130216708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).