[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate

C33H37N3O4 — CID 58842514

IUPAC[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate
SMILESCOc1cccc(Cc2nc(C3(c4ccccc4)CCC(OC(=O)NCCCCc4ccccc4)CC3)no2)c1
InChIInChI=1S/C33H37N3O4/c1-38-29-17-10-14-26(23-29)24-30-35-31(36-40-30)33(27-15-6-3-7-16-27)20-18-28(19-21-33)39-32(37)34-22-9-8-13-25-11-4-2-5-12-25/h2-7,10-12,14-17,23,28H,8-9,13,18-22,24H2,1H3,(H,34,37)
InChIKeyJBWWMHVDEKKIAI-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.65
Rot. Bonds11

About [4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate

[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate (PubChem CID 58842514) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is [4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate.

Molecular Properties

Compound Name[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate
PubChem CID58842514
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Name[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate
SMILESCOc1cccc(Cc2nc(C3(c4ccccc4)CCC(OC(=O)NCCCCc4ccccc4)CC3)no2)c1
InChIInChI=1S/C33H37N3O4/c1-38-29-17-10-14-26(23-29)24-30-35-31(36-40-30)33(27-15-6-3-7-16-27)20-18-28(19-21-33)39-32(37)34-22-9-8-13-25-11-4-2-5-12-25/h2-7,10-12,14-17,23,28H,8-9,13,18-22,24H2,1H3,(H,34,37)
InChIKeyJBWWMHVDEKKIAI-UHFFFAOYSA-N
XLogP6.65
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate
CID 18449628
5-[(3-methoxyphenyl)methyl]-3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)-1,2,4-oxadiazole
CID 58842687
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858568
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61353308
N-[4-(3-methoxyphenyl)butyl]cyclobutanecarboxamide
CID 22922635
N-[3-(3-methoxyphenyl)propyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929273
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894
3-(3-methoxyphenyl)-N-(3-phenylpropyl)propanamide
CID 127121905
1-amino-N-[3-(3-methoxyphenyl)propyl]cyclopropane-1-carboxamide
CID 119772031
(3aR,4R,7R,7aS)-N-[3-(3-methoxyphenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 99107062
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate?
The IUPAC name of [4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate (CID 58842514) is [4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate.
What is the SMILES notation for [4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate?
The canonical SMILES for [4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate is COc1cccc(Cc2nc(C3(c4ccccc4)CCC(OC(=O)NCCCCc4ccccc4)CC3)no2)c1.
What is the InChIKey of [4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate?
The InChIKey is JBWWMHVDEKKIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-38-29-17-10-14-26(23-29)24-30-35-31(36-40-30)33(27-15-6-3-7-16-27)20-18-28(19-21-33)39-32(37)34-22-9-8-13-25-11-4-2-5-12-25/h2-7,10-12,14-17,23,28H,8-9,13,18-22,24H2,1H3,(H,34,37).
What are the key properties of [4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate?
[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate has a molecular weight of 539.68 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-(4-phenylbutyl)carbamate is sourced from PubChem (CID 58842514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).