methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate

C14H18BrClN2O4 — CID 108572953

IUPACmethyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate
SMILESCOC(=O)NCCNC(=O)CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2O4/c1-21-14(20)18-7-6-17-13(19)3-2-8-22-12-5-4-10(15)9-11(12)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,19)(H,18,20)
InChIKeyVMQYJWZZDDFDPW-UHFFFAOYSA-N
MW393.67 g/mol
LogP2.73
Rot. Bonds8

About methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate

methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate (PubChem CID 108572953) has the molecular formula C14H18BrClN2O4 and a molecular weight of 393.67 g/mol. Its IUPAC name is methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate
PubChem CID108572953
Molecular FormulaC14H18BrClN2O4
Molecular Weight393.67 g/mol
Exact Mass392.01
IUPAC Namemethyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate
SMILESCOC(=O)NCCNC(=O)CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2O4/c1-21-14(20)18-7-6-17-13(19)3-2-8-22-12-5-4-10(15)9-11(12)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,19)(H,18,20)
InChIKeyVMQYJWZZDDFDPW-UHFFFAOYSA-N
XLogP2.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-chlorophenoxy)-N-[2-[(2-cyanoacetyl)amino]ethyl]butanamide
CID 108537312
tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920247
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549
tert-butyl N-[2-[4-[[4-(4-bromo-2-chlorophenoxy)butanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917622
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
N-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propyl]pyridine-3-carboxamide
CID 108926620
tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916045
methyl N-[2-(2-chloro-4-fluorophenoxy)ethyl]carbamate
CID 113102971
[4-[3-[4-(4-bromo-2-chlorophenoxy)butanoylamino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932313
2-(4-bromo-2-chlorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119434089

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate (CID 108572953) is methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate is COC(=O)NCCNC(=O)CCCOc1ccc(Br)cc1Cl.
What is the InChIKey of methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate?
The InChIKey is VMQYJWZZDDFDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O4/c1-21-14(20)18-7-6-17-13(19)3-2-8-22-12-5-4-10(15)9-11(12)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,19)(H,18,20).
What are the key properties of methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate?
methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate has a molecular weight of 393.67 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]ethyl]carbamate is sourced from PubChem (CID 108572953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).