N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine

C28H34N2 — CID 143950955

IUPACN,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine
SMILESC=C(C)C(/C(C)=N/C)c1ccc(C=C[C@H]2c3ccccc3C[C@@H]2N2CCCC2)cc1
InChIInChI=1S/C28H34N2/c1-20(2)28(21(3)29-4)23-14-11-22(12-15-23)13-16-26-25-10-6-5-9-24(25)19-27(26)30-17-7-8-18-30/h5-6,9-16,26-28H,1,7-8,17-19H2,2-4H3/b16-13?,29-21+/t26-,27-,28?/m0/s1
InChIKeyOULMYVDXOKJKEK-HHGKZMKJSA-N
MW398.59 g/mol
LogP6.25
Rot. Bonds6

About N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine

N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine (PubChem CID 143950955) has the molecular formula C28H34N2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine.

Molecular Properties

Compound NameN,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine
PubChem CID143950955
Molecular FormulaC28H34N2
Molecular Weight398.59 g/mol
Exact Mass398.27
IUPAC NameN,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine
SMILESC=C(C)C(/C(C)=N/C)c1ccc(C=C[C@H]2c3ccccc3C[C@@H]2N2CCCC2)cc1
InChIInChI=1S/C28H34N2/c1-20(2)28(21(3)29-4)23-14-11-22(12-15-23)13-16-26-25-10-6-5-9-24(25)19-27(26)30-17-7-8-18-30/h5-6,9-16,26-28H,1,7-8,17-19H2,2-4H3/b16-13?,29-21+/t26-,27-,28?/m0/s1
InChIKeyOULMYVDXOKJKEK-HHGKZMKJSA-N
XLogP6.25
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine?
The IUPAC name of N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine (CID 143950955) is N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine.
What is the SMILES notation for N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine?
The canonical SMILES for N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine is C=C(C)C(/C(C)=N/C)c1ccc(C=C[C@H]2c3ccccc3C[C@@H]2N2CCCC2)cc1.
What is the InChIKey of N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine?
The InChIKey is OULMYVDXOKJKEK-HHGKZMKJSA-N. The full InChI is InChI=1S/C28H34N2/c1-20(2)28(21(3)29-4)23-14-11-22(12-15-23)13-16-26-25-10-6-5-9-24(25)19-27(26)30-17-7-8-18-30/h5-6,9-16,26-28H,1,7-8,17-19H2,2-4H3/b16-13?,29-21+/t26-,27-,28?/m0/s1.
What are the key properties of N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine?
N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine has a molecular weight of 398.59 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-[4-[2-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]ethenyl]phenyl]pent-4-en-2-imine is sourced from PubChem (CID 143950955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).