[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate

C30H42N2O5 — CID 90838783

IUPAC[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCCCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(OC)cc2)OC(=O)NC(C)(C)C)C1
InChIInChI=1S/C30H42N2O5/c1-7-8-11-18-36-30(25-13-10-9-12-22(25)2)20-32(21-30)27(33)26(37-28(34)31-29(3,4)5)19-23-14-16-24(35-6)17-15-23/h9-10,12-17,26H,7-8,11,18-21H2,1-6H3,(H,31,34)
InChIKeyUGOZYDSSWWXGRJ-UHFFFAOYSA-N
MW510.68 g/mol
LogP5.38
Rot. Bonds11

About [3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate

[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate (PubChem CID 90838783) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate
PubChem CID90838783
Molecular FormulaC30H42N2O5
Molecular Weight510.68 g/mol
Exact Mass510.31
IUPAC Name[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate
SMILESCCCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(OC)cc2)OC(=O)NC(C)(C)C)C1
InChIInChI=1S/C30H42N2O5/c1-7-8-11-18-36-30(25-13-10-9-12-22(25)2)20-32(21-30)27(33)26(37-28(34)31-29(3,4)5)19-23-14-16-24(35-6)17-15-23/h9-10,12-17,26H,7-8,11,18-21H2,1-6H3,(H,31,34)
InChIKeyUGOZYDSSWWXGRJ-UHFFFAOYSA-N
XLogP5.38
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.38
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

2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 66988196
2-amino-1-[3-butoxy-3-(2-fluorophenyl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 77246124
N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 90729491
[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 66988750
N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1-methylimidazol-4-yl)propanamide
CID 75169622
N-[(2R)-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(triazolidin-4-yl)propanamide
CID 138403861
2-amino-1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2-hydroxy-4-methoxyphenyl)propan-1-one;2,2,2-trifluoroacetic acid
CID 66988570
2-hydroxy-3-(1H-imidazol-5-yl)-N-[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-propoxyazetidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 66988138
(3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 140657928
N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 87344956
(3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 140657897
3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 46195442

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate (CID 90838783) is [3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate is CCCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(OC)cc2)OC(=O)NC(C)(C)C)C1.
What is the InChIKey of [3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate?
The InChIKey is UGOZYDSSWWXGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-7-8-11-18-36-30(25-13-10-9-12-22(25)2)20-32(21-30)27(33)26(37-28(34)31-29(3,4)5)19-23-14-16-24(35-6)17-15-23/h9-10,12-17,26H,7-8,11,18-21H2,1-6H3,(H,31,34).
What are the key properties of [3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate?
[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate has a molecular weight of 510.68 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90838783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).