tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate

C13H23Cl2N3O4 — CID 118895154

IUPACtert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNC(=O)CCl)CCNC(=O)CCl
InChIInChI=1S/C13H23Cl2N3O4/c1-13(2,3)22-12(21)18(6-4-16-10(19)8-14)7-5-17-11(20)9-15/h4-9H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyPNFKOUIJAXUPKW-UHFFFAOYSA-N
MW356.25 g/mol
LogP0.93
Rot. Bonds8

About tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate

tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate (PubChem CID 118895154) has the molecular formula C13H23Cl2N3O4 and a molecular weight of 356.25 g/mol. Its IUPAC name is tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
PubChem CID118895154
Molecular FormulaC13H23Cl2N3O4
Molecular Weight356.25 g/mol
Exact Mass355.11
IUPAC Nametert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNC(=O)CCl)CCNC(=O)CCl
InChIInChI=1S/C13H23Cl2N3O4/c1-13(2,3)22-12(21)18(6-4-16-10(19)8-14)7-5-17-11(20)9-15/h4-9H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyPNFKOUIJAXUPKW-UHFFFAOYSA-N
XLogP0.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]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

S-[2-[2-[2-[(2-acetylsulfanylacetyl)amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-2-oxoethyl] ethanethioate
CID 118895153
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736
tert-butyl N-[3-[(2-aminooxyacetyl)amino]propyl]-N-[2-(methoxycarbonylamino)ethyl]carbamate
CID 59993765
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
tert-butyl N,N-bis[2-[2-(2-aminoethylamino)ethylamino]ethyl]carbamate
CID 102129204
tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109377416
tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
tert-butyl N-ethyl-N-[2-(methylamino)ethyl]carbamate
CID 89069873
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542
tert-butyl N-[2-(4,4-dichlorobut-3-enoylamino)ethyl]-N-methylcarbamate
CID 167955140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate (CID 118895154) is tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCNC(=O)CCl)CCNC(=O)CCl.
What is the InChIKey of tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate?
The InChIKey is PNFKOUIJAXUPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23Cl2N3O4/c1-13(2,3)22-12(21)18(6-4-16-10(19)8-14)7-5-17-11(20)9-15/h4-9H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate?
tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate has a molecular weight of 356.25 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate is sourced from PubChem (CID 118895154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).