4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate

C65H78N2O6 — CID 161319819

IUPAC4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate
SMILESCCC(Cc1ccccc1)=C(c1ccccc1)c1ccc(NCCCOC2CCCCO2)cc1.CCOC(=O)N(CCCOC1CCCCO1)c1ccc(C(=C(CC)Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H41NO4.C31H37NO2/c1-3-28(26-27-14-7-5-8-15-27)33(29-16-9-6-10-17-29)30-19-21-31(22-20-30)35(34(36)37-4-2)23-13-25-39-32-18-11-12-24-38-32;1-2-26(24-25-12-5-3-6-13-25)31(27-14-7-4-8-15-27)28-17-19-29(20-18-28)32-21-11-23-34-30-16-9-10-22-33-30/h5-10,14-17,19-22,32H,3-4,11-13,18,23-26H2,1-2H3;3-8,12-15,17-20,30,32H,2,9-11,16,21-24H2,1H3
InChIKeyVJZJHPZGOASVFB-UHFFFAOYSA-N
MW983.35 g/mol
LogP15.52
Rot. Bonds23

About 4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate

4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate (PubChem CID 161319819) has the molecular formula C65H78N2O6 and a molecular weight of 983.35 g/mol. Its IUPAC name is 4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate.

Molecular Properties

Compound Name4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate
PubChem CID161319819
Molecular FormulaC65H78N2O6
Molecular Weight983.35 g/mol
Exact Mass982.59
IUPAC Name4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate
SMILESCCC(Cc1ccccc1)=C(c1ccccc1)c1ccc(NCCCOC2CCCCO2)cc1.CCOC(=O)N(CCCOC1CCCCO1)c1ccc(C(=C(CC)Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H41NO4.C31H37NO2/c1-3-28(26-27-14-7-5-8-15-27)33(29-16-9-6-10-17-29)30-19-21-31(22-20-30)35(34(36)37-4-2)23-13-25-39-32-18-11-12-24-38-32;1-2-26(24-25-12-5-3-6-13-25)31(27-14-7-4-8-15-27)28-17-19-29(20-18-28)32-21-11-23-34-30-16-9-10-22-33-30/h5-10,14-17,19-22,32H,3-4,11-13,18,23-26H2,1-2H3;3-8,12-15,17-20,30,32H,2,9-11,16,21-24H2,1H3
InChIKeyVJZJHPZGOASVFB-UHFFFAOYSA-N
XLogP15.52
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.35
LogP ≤ 515.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate?
The IUPAC name of 4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate (CID 161319819) is 4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate.
What is the SMILES notation for 4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate?
The canonical SMILES for 4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate is CCC(Cc1ccccc1)=C(c1ccccc1)c1ccc(NCCCOC2CCCCO2)cc1.CCOC(=O)N(CCCOC1CCCCO1)c1ccc(C(=C(CC)Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate?
The InChIKey is VJZJHPZGOASVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO4.C31H37NO2/c1-3-28(26-27-14-7-5-8-15-27)33(29-16-9-6-10-17-29)30-19-21-31(22-20-30)35(34(36)37-4-2)23-13-25-39-32-18-11-12-24-38-32;1-2-26(24-25-12-5-3-6-13-25)31(27-14-7-4-8-15-27)28-17-19-29(20-18-28)32-21-11-23-34-30-16-9-10-22-33-30/h5-10,14-17,19-22,32H,3-4,11-13,18,23-26H2,1-2H3;3-8,12-15,17-20,30,32H,2,9-11,16,21-24H2,1H3.
What are the key properties of 4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate?
4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate has a molecular weight of 983.35 g/mol, XLogP of 15.52, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzyl-1-phenylbut-1-enyl)-N-[3-(oxan-2-yloxy)propyl]aniline;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate is sourced from PubChem (CID 161319819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).