tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate

C21H27NO4 — CID 167461963

IUPACtert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22(14-7-15-23)16-17-10-12-19(13-11-17)25-18-8-5-4-6-9-18/h4-6,8-13,23H,7,14-16H2,1-3H3
InChIKeyCCDQCMULUTXRLB-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.60
Rot. Bonds7

About tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate

tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate (PubChem CID 167461963) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
PubChem CID167461963
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nametert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22(14-7-15-23)16-17-10-12-19(13-11-17)25-18-8-5-4-6-9-18/h4-6,8-13,23H,7,14-16H2,1-3H3
InChIKeyCCDQCMULUTXRLB-UHFFFAOYSA-N
XLogP4.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate
CID 156706671
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate
CID 59035591
[benzyl(2-hydroxyethyl)carbamoyl] tert-butyl carbonate
CID 102250598
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate (CID 167461963) is tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate is CC(C)(C)OC(=O)N(CCCO)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate?
The InChIKey is CCDQCMULUTXRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(2,3)26-20(24)22(14-7-15-23)16-17-10-12-19(13-11-17)25-18-8-5-4-6-9-18/h4-6,8-13,23H,7,14-16H2,1-3H3.
What are the key properties of tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate?
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate has a molecular weight of 357.45 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate is sourced from PubChem (CID 167461963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).