(Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde

C21H26N2O3 — CID 142847929

IUPAC(Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde
SMILESCOCC1C/C(=N/OC)CN1C.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O.C8H16N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-10-5-7(9-12-3)4-8(10)6-11-2/h1-10H;8H,4-6H2,1-3H3/b;9-7-
InChIKeyBQUMEYUXPGCDNL-QFWHIOIXSA-N
MW354.45 g/mol
LogP3.51
Rot. Bonds5

About (Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde

(Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde (PubChem CID 142847929) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde.

Molecular Properties

Compound Name(Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde
PubChem CID142847929
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde
SMILESCOCC1C/C(=N/OC)CN1C.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O.C8H16N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-10-5-7(9-12-3)4-8(10)6-11-2/h1-10H;8H,4-6H2,1-3H3/b;9-7-
InChIKeyBQUMEYUXPGCDNL-QFWHIOIXSA-N
XLogP3.51
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde?
The IUPAC name of (Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde (CID 142847929) is (Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde.
What is the SMILES notation for (Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde?
The canonical SMILES for (Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde is COCC1C/C(=N/OC)CN1C.O=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde?
The InChIKey is BQUMEYUXPGCDNL-QFWHIOIXSA-N. The full InChI is InChI=1S/C13H10O.C8H16N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-10-5-7(9-12-3)4-8(10)6-11-2/h1-10H;8H,4-6H2,1-3H3/b;9-7-.
What are the key properties of (Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde?
(Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde has a molecular weight of 354.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methoxy-5-(methoxymethyl)-1-methylpyrrolidin-3-imine;4-phenylbenzaldehyde is sourced from PubChem (CID 142847929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).