tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate

C22H27NO4 — CID 156706633

IUPACtert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC=O)CCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23(14-8-16-24)15-13-18-9-7-12-20(17-18)26-19-10-5-4-6-11-19/h4-7,9-12,16-17H,8,13-15H2,1-3H3
InChIKeyFZULLCJWVJJEHO-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.85
Rot. Bonds8

About tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate

tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate (PubChem CID 156706633) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate
PubChem CID156706633
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nametert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCC=O)CCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23(14-8-16-24)15-13-18-9-7-12-20(17-18)26-19-10-5-4-6-11-19/h4-7,9-12,16-17H,8,13-15H2,1-3H3
InChIKeyFZULLCJWVJJEHO-UHFFFAOYSA-N
XLogP4.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate
CID 156706671
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl N-methyl-N-[2-[4-(3-methylphenoxy)phenyl]ethyl]carbamate
CID 67952576
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 154080815
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
tert-butyl N-[2-[3-[3-(methanesulfonamido)-4-methoxyphenyl]phenyl]ethyl]-N-(5-oxopentyl)carbamate
CID 87738058
4,4-dimethyl-7-(3-phenoxyphenyl)hept-2-enal
CID 139608609
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate (CID 156706633) is tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCC=O)CCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate?
The InChIKey is FZULLCJWVJJEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-21(25)23(14-8-16-24)15-13-18-9-7-12-20(17-18)26-19-10-5-4-6-11-19/h4-7,9-12,16-17H,8,13-15H2,1-3H3.
What are the key properties of tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate?
tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate has a molecular weight of 369.46 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 156706633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).