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

C63H74N2O7 — CID 161059374

IUPACethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate
SMILESCCOC(=O)N(CCCO)c1ccc(C(=C(CC)Cc2ccccc2)c2ccccc2)cc1.CCOC(=O)N(CCCOC1CCCCO1)c1ccc(C(=C(CC)Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H41NO4.C29H33NO3/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;1-3-24(22-23-12-7-5-8-13-23)28(25-14-9-6-10-15-25)26-16-18-27(19-17-26)30(20-11-21-31)29(32)33-4-2/h5-10,14-17,19-22,32H,3-4,11-13,18,23-26H2,1-2H3;5-10,12-19,31H,3-4,11,20-22H2,1-2H3
InChIKeyUDEQYBYWYYPSKC-UHFFFAOYSA-N
MW971.29 g/mol
LogP14.52
Rot. Bonds22

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

ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate (PubChem CID 161059374) has the molecular formula C63H74N2O7 and a molecular weight of 971.29 g/mol. Its IUPAC name is ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate
PubChem CID161059374
Molecular FormulaC63H74N2O7
Molecular Weight971.29 g/mol
Exact Mass970.55
IUPAC Nameethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate
SMILESCCOC(=O)N(CCCO)c1ccc(C(=C(CC)Cc2ccccc2)c2ccccc2)cc1.CCOC(=O)N(CCCOC1CCCCO1)c1ccc(C(=C(CC)Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H41NO4.C29H33NO3/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;1-3-24(22-23-12-7-5-8-13-23)28(25-14-9-6-10-15-25)26-16-18-27(19-17-26)30(20-11-21-31)29(32)33-4-2/h5-10,14-17,19-22,32H,3-4,11-13,18,23-26H2,1-2H3;5-10,12-19,31H,3-4,11,20-22H2,1-2H3
InChIKeyUDEQYBYWYYPSKC-UHFFFAOYSA-N
XLogP14.52
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.29
LogP ≤ 514.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
3-[methyl-[2-[(2S)-oxan-2-yl]oxyethyl]amino]propan-1-ol
CID 146469318
ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
CID 166889045
3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate
CID 178081024
ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
CID 69406069
benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine
CID 175930994
ethyl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 15839787

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate?
The IUPAC name of ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate (CID 161059374) is ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate.
What is the SMILES notation for ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate?
The canonical SMILES for ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate is CCOC(=O)N(CCCO)c1ccc(C(=C(CC)Cc2ccccc2)c2ccccc2)cc1.CCOC(=O)N(CCCOC1CCCCO1)c1ccc(C(=C(CC)Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate?
The InChIKey is UDEQYBYWYYPSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO4.C29H33NO3/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;1-3-24(22-23-12-7-5-8-13-23)28(25-14-9-6-10-15-25)26-16-18-27(19-17-26)30(20-11-21-31)29(32)33-4-2/h5-10,14-17,19-22,32H,3-4,11-13,18,23-26H2,1-2H3;5-10,12-19,31H,3-4,11,20-22H2,1-2H3.
What are the key properties of ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate?
ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate has a molecular weight of 971.29 g/mol, XLogP of 14.52, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-(3-hydroxypropyl)carbamate;ethyl N-[4-(2-benzyl-1-phenylbut-1-enyl)phenyl]-N-[3-(oxan-2-yloxy)propyl]carbamate is sourced from PubChem (CID 161059374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).