tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate

C22H30N2O4 — CID 54547220

IUPACtert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(N)cc1)C[C@H](O)COc1ccccc1
InChIInChI=1S/C22H30N2O4/c1-22(2,3)28-21(26)24(14-13-17-9-11-18(23)12-10-17)15-19(25)16-27-20-7-5-4-6-8-20/h4-12,19,25H,13-16,23H2,1-3H3/t19-/m0/s1
InChIKeyZHJDELNPZXKYBX-IBGZPJMESA-N
MW386.49 g/mol
LogP3.49
Rot. Bonds8

About tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate

tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate (PubChem CID 54547220) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
PubChem CID54547220
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nametert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(N)cc1)C[C@H](O)COc1ccccc1
InChIInChI=1S/C22H30N2O4/c1-22(2,3)28-21(26)24(14-13-17-9-11-18(23)12-10-17)15-19(25)16-27-20-7-5-4-6-8-20/h4-12,19,25H,13-16,23H2,1-3H3/t19-/m0/s1
InChIKeyZHJDELNPZXKYBX-IBGZPJMESA-N
XLogP3.49
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate
CID 139753750
tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 57278859
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate
CID 70245476
tert-butyl N-(2-hydroxy-3-phenylpropyl)-N-propylcarbamate
CID 142297238
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate
CID 18521746
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate
CID 171477754
tert-butyl N-(2-hydroxy-3-phenoxypropoxy)carbamate
CID 10880575
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]carbamate
CID 70249269
butyl-(2-hydroxy-3-phenoxypropyl)carbamic acid
CID 173251132
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid
CID 67874563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate (CID 54547220) is tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(N)cc1)C[C@H](O)COc1ccccc1.
What is the InChIKey of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate?
The InChIKey is ZHJDELNPZXKYBX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N2O4/c1-22(2,3)28-21(26)24(14-13-17-9-11-18(23)12-10-17)15-19(25)16-27-20-7-5-4-6-8-20/h4-12,19,25H,13-16,23H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate?
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate has a molecular weight of 386.49 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate is sourced from PubChem (CID 54547220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).