tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate

C15H22ClN3O4 — CID 108885424

IUPACtert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN)C(=O)NCOc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O4/c1-15(2,3)23-14(21)19(9-8-17)13(20)18-10-22-12-6-4-11(16)5-7-12/h4-7H,8-10,17H2,1-3H3,(H,18,20)
InChIKeySJEBJRZLCWNSPN-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.58
Rot. Bonds5

About tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate

tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate (PubChem CID 108885424) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate
PubChem CID108885424
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Nametert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN)C(=O)NCOc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O4/c1-15(2,3)23-14(21)19(9-8-17)13(20)18-10-22-12-6-4-11(16)5-7-12/h4-7H,8-10,17H2,1-3H3,(H,18,20)
InChIKeySJEBJRZLCWNSPN-UHFFFAOYSA-N
XLogP2.58
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.58
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-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate
CID 108879327
tert-butyl N-(2-aminoethyl)-N-(benzylcarbamoyl)carbamate
CID 108871353
tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]carbamate
CID 108864621
tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate
CID 108896714
tert-butyl N-(2-aminoethyl)-N-[(2-methylphenyl)carbamoyl]carbamate
CID 108894237
tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate
CID 108872024
tert-butyl N-(2-aminoethyl)-N-(thiophen-2-ylcarbamoyl)carbamate
CID 108889283
tert-butyl N-(2-aminoethyl)-N-[(3-methylphenyl)carbamoyl]carbamate
CID 108888023
tert-butyl N-(2-aminoethyl)-N-[4-(hydroxymethyl)benzoyl]carbamate
CID 67919243
(4-chlorophenoxy)methylcarbamothioic S-acid
CID 88825777
tert-butyl N-(2-aminoethyl)-N-[[(E)-3,3-dimethylbut-1-enyl]carbamoyl]carbamate
CID 108911610
tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trimethoxyphenyl)carbamoyl]carbamate
CID 108866806

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate?
The IUPAC name of tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate (CID 108885424) is tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate is CC(C)(C)OC(=O)N(CCN)C(=O)NCOc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate?
The InChIKey is SJEBJRZLCWNSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4/c1-15(2,3)23-14(21)19(9-8-17)13(20)18-10-22-12-6-4-11(16)5-7-12/h4-7H,8-10,17H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate?
tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate has a molecular weight of 343.81 g/mol, XLogP of 2.58, 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-[(4-chlorophenoxy)methylcarbamoyl]carbamate is sourced from PubChem (CID 108885424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).