tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane

C31H39NO4 — CID 144925537

IUPACtert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane
SMILESCC.COC(=O)c1cccc(CCCNCc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C29H33NO4.C2H6/c1-29(2,3)34-28(32)26-13-6-5-12-25(26)23-16-14-22(15-17-23)20-30-18-8-10-21-9-7-11-24(19-21)27(31)33-4;1-2/h5-7,9,11-17,19,30H,8,10,18,20H2,1-4H3;1-2H3
InChIKeyXVZXNXTWTOAQAK-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.84
Rot. Bonds9

About tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane

tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane (PubChem CID 144925537) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane
PubChem CID144925537
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Nametert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane
SMILESCC.COC(=O)c1cccc(CCCNCc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C29H33NO4.C2H6/c1-29(2,3)34-28(32)26-13-6-5-12-25(26)23-16-14-22(15-17-23)20-30-18-8-10-21-9-7-11-24(19-21)27(31)33-4;1-2/h5-7,9,11-17,19,30H,8,10,18,20H2,1-4H3;1-2H3
InChIKeyXVZXNXTWTOAQAK-UHFFFAOYSA-N
XLogP6.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
CID 66813812
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 159585752
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
tert-butyl 2-(4-pentan-3-ylphenyl)benzoate
CID 57014037
methyl 3-(5-oxopentyl)benzoate
CID 13244315
methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione
CID 168915325
methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate
CID 57246599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane?
The IUPAC name of tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane (CID 144925537) is tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane.
What is the SMILES notation for tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane?
The canonical SMILES for tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane is CC.COC(=O)c1cccc(CCCNCc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane?
The InChIKey is XVZXNXTWTOAQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4.C2H6/c1-29(2,3)34-28(32)26-13-6-5-12-25(26)23-16-14-22(15-17-23)20-30-18-8-10-21-9-7-11-24(19-21)27(31)33-4;1-2/h5-7,9,11-17,19,30H,8,10,18,20H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane?
tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane has a molecular weight of 489.66 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane is sourced from PubChem (CID 144925537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).