benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate

C22H28N2O5 — CID 156874082

IUPACbenzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(OCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O5/c1-22(2,3)29-21(26)24-15-17-9-11-19(12-10-17)27-14-13-23-20(25)28-16-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMFDMHFVCOSOVJM-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.02
Rot. Bonds8

About benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate

benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate (PubChem CID 156874082) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
PubChem CID156874082
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namebenzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(OCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O5/c1-22(2,3)29-21(26)24-15-17-9-11-19(12-10-17)27-14-13-23-20(25)28-16-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMFDMHFVCOSOVJM-UHFFFAOYSA-N
XLogP4.02
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]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

benzyl N-[2-[2-[2-[2-[2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563874
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 70090876
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate
CID 142432157
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate
CID 58100148
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate
CID 59750553
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate (CID 156874082) is benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(OCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate?
The InChIKey is MFDMHFVCOSOVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-22(2,3)29-21(26)24-15-17-9-11-19(12-10-17)27-14-13-23-20(25)28-16-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate?
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 156874082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).