tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate

C18H27ClN2O4 — CID 55406068

IUPACtert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN2O4/c1-18(2,3)25-17(23)20-11-5-6-16(22)21(4)12-13-24-15-9-7-14(19)8-10-15/h7-10H,5-6,11-13H2,1-4H3,(H,20,23)
InChIKeyDEUICPNZWKVPNC-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.48
Rot. Bonds8

About tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate (PubChem CID 55406068) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate
PubChem CID55406068
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Nametert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN2O4/c1-18(2,3)25-17(23)20-11-5-6-16(22)21(4)12-13-24-15-9-7-14(19)8-10-15/h7-10H,5-6,11-13H2,1-4H3,(H,20,23)
InChIKeyDEUICPNZWKVPNC-UHFFFAOYSA-N
XLogP3.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-(methylamino)butanamide
CID 54868859
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950
2-bromo-N-[2-(4-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 115649486
tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 51217490
4-chloro-N-[3-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-oxopropyl]benzamide
CID 9429637
N-[3-[3-(4-chlorophenoxy)propyl-methylamino]-3-oxopropyl]benzamide
CID 55896935
N-[3-[2-(4-chlorophenoxy)ethyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18192126
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 30279170
4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide
CID 167786860
3-[(4-chlorophenyl)sulfonylamino]-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 24660216
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate (CID 55406068) is tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate is CN(CCOc1ccc(Cl)cc1)C(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate?
The InChIKey is DEUICPNZWKVPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O4/c1-18(2,3)25-17(23)20-11-5-6-16(22)21(4)12-13-24-15-9-7-14(19)8-10-15/h7-10H,5-6,11-13H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate has a molecular weight of 370.88 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55406068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).