tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate

C17H27N3O4 — CID 108879327

IUPACtert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate
SMILESCc1ccc(OCNC(=O)N(CCN)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H27N3O4/c1-12-6-7-14(10-13(12)2)23-11-19-15(21)20(9-8-18)16(22)24-17(3,4)5/h6-7,10H,8-9,11,18H2,1-5H3,(H,19,21)
InChIKeyIQDYJYFUWZEVTR-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate

tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate (PubChem CID 108879327) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate
PubChem CID108879327
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nametert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate
SMILESCc1ccc(OCNC(=O)N(CCN)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C17H27N3O4/c1-12-6-7-14(10-13(12)2)23-11-19-15(21)20(9-8-18)16(22)24-17(3,4)5/h6-7,10H,8-9,11,18H2,1-5H3,(H,19,21)
InChIKeyIQDYJYFUWZEVTR-UHFFFAOYSA-N
XLogP2.55
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate
CID 108885424
tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]carbamate
CID 108864621
tert-butyl N-(2-aminoethyl)-N-(benzylcarbamoyl)carbamate
CID 108871353
tert-butyl N-(2-aminoethyl)-N-[(2-methylphenyl)carbamoyl]carbamate
CID 108894237
tert-butyl N-(2-aminoethyl)-N-[(3-methylphenyl)carbamoyl]carbamate
CID 108888023
tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate
CID 108872024
tert-butyl N-[2-[(3,4-dimethylphenoxy)carbonyl-methylamino]ethyl]-N-methylcarbamate
CID 170355765
tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trimethoxyphenyl)carbamoyl]carbamate
CID 108866806
tert-butyl N-(2-aminoethyl)-N-(thiophen-2-ylcarbamoyl)carbamate
CID 108889283
ethyl N-(2-aminoethyl)-N-[2-(2-fluorophenyl)ethylcarbamoyl]carbamate
CID 108900177
tert-butyl N-(2-aminoethyl)-N-[4-(hydroxymethyl)benzoyl]carbamate
CID 67919243
4-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methyl]piperazine-1-carboxamide
CID 108879089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate?
The IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate (CID 108879327) is tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate is Cc1ccc(OCNC(=O)N(CCN)C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate?
The InChIKey is IQDYJYFUWZEVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-12-6-7-14(10-13(12)2)23-11-19-15(21)20(9-8-18)16(22)24-17(3,4)5/h6-7,10H,8-9,11,18H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate?
tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate has a molecular weight of 337.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate is sourced from PubChem (CID 108879327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).