methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate

C30H35N3O2 — CID 67238192

IUPACmethyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate
SMILES[H]/N=C(\OC)c1ccc(C2CCC(c3ccc(/C(=N/[H])OC)cc3)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H35N3O2/c1-30(2,3)24-14-16-25(17-15-24)33-26(20-6-10-22(11-7-20)28(31)34-4)18-19-27(33)21-8-12-23(13-9-21)29(32)35-5/h6-17,26-27,31-32H,18-19H2,1-5H3/b31-28-,32-29-
InChIKeyHPNSGSZQTHJWBY-UEMBWUHXSA-N
MW469.63 g/mol
LogP7.01
Rot. Bonds5

About methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate

methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate (PubChem CID 67238192) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate.

Molecular Properties

Compound Namemethyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate
PubChem CID67238192
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Namemethyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate
SMILES[H]/N=C(\OC)c1ccc(C2CCC(c3ccc(/C(=N/[H])OC)cc3)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H35N3O2/c1-30(2,3)24-14-16-25(17-15-24)33-26(20-6-10-22(11-7-20)28(31)34-4)18-19-27(33)21-8-12-23(13-9-21)29(32)35-5/h6-17,26-27,31-32H,18-19H2,1-5H3/b31-28-,32-29-
InChIKeyHPNSGSZQTHJWBY-UEMBWUHXSA-N
XLogP7.01
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate?
The IUPAC name of methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate (CID 67238192) is methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate.
What is the SMILES notation for methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate?
The canonical SMILES for methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate is [H]/N=C(\OC)c1ccc(C2CCC(c3ccc(/C(=N/[H])OC)cc3)N2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate?
The InChIKey is HPNSGSZQTHJWBY-UEMBWUHXSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-30(2,3)24-14-16-25(17-15-24)33-26(20-6-10-22(11-7-20)28(31)34-4)18-19-27(33)21-8-12-23(13-9-21)29(32)35-5/h6-17,26-27,31-32H,18-19H2,1-5H3/b31-28-,32-29-.
What are the key properties of methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate?
methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate has a molecular weight of 469.63 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-tert-butylphenyl)-5-[4-(C-methoxycarbonimidoyl)phenyl]pyrrolidin-2-yl]benzenecarboximidate is sourced from PubChem (CID 67238192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).