tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate

C18H29NO4 — CID 154638931

IUPACtert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOCCCOCc1ccccc1
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(20)19-11-7-12-21-13-8-14-22-15-16-9-5-4-6-10-16/h4-6,9-10H,7-8,11-15H2,1-3H3,(H,19,20)
InChIKeyJIYJGDJXQNDECS-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.52
Rot. Bonds10

About tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate

tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate (PubChem CID 154638931) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
PubChem CID154638931
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOCCCOCc1ccccc1
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(20)19-11-7-12-21-13-8-14-22-15-16-9-5-4-6-10-16/h4-6,9-10H,7-8,11-15H2,1-3H3,(H,19,20)
InChIKeyJIYJGDJXQNDECS-UHFFFAOYSA-N
XLogP3.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]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-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(2R)-2-amino-3,3-dimethyl-N-(3-phenylmethoxypropyl)butanamide
CID 103929639
1-methyl-3-(3-phenylmethoxypropyl)urea
CID 47127496
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tert-butyl N-[3-(3-propoxypropoxy)propyl]carbamate
CID 170396360
tert-butyl N-[3-[3-(2-hydroxyethoxy)propoxy]propyl]carbamate
CID 170396361
tert-butyl N-[2-[[4-(hydroxymethyl)phenyl]methoxy]ethyl]carbamate
CID 172597356
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate (CID 154638931) is tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate is CC(C)(C)OC(=O)NCCCOCCCOCc1ccccc1.
What is the InChIKey of tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate?
The InChIKey is JIYJGDJXQNDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-18(2,3)23-17(20)19-11-7-12-21-13-8-14-22-15-16-9-5-4-6-10-16/h4-6,9-10H,7-8,11-15H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate?
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate has a molecular weight of 323.43 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate is sourced from PubChem (CID 154638931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).