(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine

C19H30N2O — CID 14168778

IUPAC(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C/CCc1ccccc1
InChIInChI=1S/C19H30N2O/c1-4-19(5-2,22-3)18-14-10-16-21(18)20-15-9-13-17-11-7-6-8-12-17/h6-8,11-12,15,18H,4-5,9-10,13-14,16H2,1-3H3/b20-15+/t18-/m0/s1
InChIKeyXRWCUCHXOAOZPA-XTFSCAMASA-N
MW302.46 g/mol
LogP4.27
Rot. Bonds8

About (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine

(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine (PubChem CID 14168778) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
PubChem CID14168778
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
SMILESCCC(CC)(OC)[C@@H]1CCCN1/N=C/CCc1ccccc1
InChIInChI=1S/C19H30N2O/c1-4-19(5-2,22-3)18-14-10-16-21(18)20-15-9-13-17-11-7-6-8-12-17/h6-8,11-12,15,18H,4-5,9-10,13-14,16H2,1-3H3/b20-15+/t18-/m0/s1
InChIKeyXRWCUCHXOAOZPA-XTFSCAMASA-N
XLogP4.27
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine?
The IUPAC name of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine (CID 14168778) is (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine.
What is the SMILES notation for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine?
The canonical SMILES for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine is CCC(CC)(OC)[C@@H]1CCCN1/N=C/CCc1ccccc1.
What is the InChIKey of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine?
The InChIKey is XRWCUCHXOAOZPA-XTFSCAMASA-N. The full InChI is InChI=1S/C19H30N2O/c1-4-19(5-2,22-3)18-14-10-16-21(18)20-15-9-13-17-11-7-6-8-12-17/h6-8,11-12,15,18H,4-5,9-10,13-14,16H2,1-3H3/b20-15+/t18-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine?
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine has a molecular weight of 302.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine is sourced from PubChem (CID 14168778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).