(3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde

C30H39N3O3 — CID 156892839

IUPAC(3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde
SMILESC=C/C=C(\C=N\C)C(C=O)N(C)c1ccc(C(C)(C)C)cc1.O=CC1CC(Oc2ccccc2)CN1
InChIInChI=1S/C19H26N2O.C11H13NO2/c1-7-8-15(13-20-5)18(14-22)21(6)17-11-9-16(10-12-17)19(2,3)4;13-8-9-6-11(7-12-9)14-10-4-2-1-3-5-10/h7-14,18H,1H2,2-6H3;1-5,8-9,11-12H,6-7H2/b15-8+,20-13+;
InChIKeyKIVFCIVDKXKERP-HCNLUKTCSA-N
MW489.66 g/mol
LogP4.80
Rot. Bonds9

About (3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde

(3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde (PubChem CID 156892839) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is (3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde
PubChem CID156892839
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name(3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde
SMILESC=C/C=C(\C=N\C)C(C=O)N(C)c1ccc(C(C)(C)C)cc1.O=CC1CC(Oc2ccccc2)CN1
InChIInChI=1S/C19H26N2O.C11H13NO2/c1-7-8-15(13-20-5)18(14-22)21(6)17-11-9-16(10-12-17)19(2,3)4;13-8-9-6-11(7-12-9)14-10-4-2-1-3-5-10/h7-14,18H,1H2,2-6H3;1-5,8-9,11-12H,6-7H2/b15-8+,20-13+;
InChIKeyKIVFCIVDKXKERP-HCNLUKTCSA-N
XLogP4.80
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde?
The IUPAC name of (3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde (CID 156892839) is (3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde.
What is the SMILES notation for (3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde?
The canonical SMILES for (3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde is C=C/C=C(\C=N\C)C(C=O)N(C)c1ccc(C(C)(C)C)cc1.O=CC1CC(Oc2ccccc2)CN1.
What is the InChIKey of (3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde?
The InChIKey is KIVFCIVDKXKERP-HCNLUKTCSA-N. The full InChI is InChI=1S/C19H26N2O.C11H13NO2/c1-7-8-15(13-20-5)18(14-22)21(6)17-11-9-16(10-12-17)19(2,3)4;13-8-9-6-11(7-12-9)14-10-4-2-1-3-5-10/h7-14,18H,1H2,2-6H3;1-5,8-9,11-12H,6-7H2/b15-8+,20-13+;.
What are the key properties of (3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde?
(3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde has a molecular weight of 489.66 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(4-tert-butyl-N-methylanilino)-3-(methyliminomethyl)hexa-3,5-dienal;4-phenoxypyrrolidine-2-carbaldehyde is sourced from PubChem (CID 156892839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).