4-[(2-chloroacetyl)amino]butyl carbamate

C7H13ClN2O3 — CID 175179769

IUPAC4-[(2-chloroacetyl)amino]butyl carbamate
SMILESNC(=O)OCCCCNC(=O)CCl
InChIInChI=1S/C7H13ClN2O3/c8-5-6(11)10-3-1-2-4-13-7(9)12/h1-5H2,(H2,9,12)(H,10,11)
InChIKeyDBJKOOAXTIYPRL-UHFFFAOYSA-N
MW208.64 g/mol
LogP0.22
Rot. Bonds6

About 4-[(2-chloroacetyl)amino]butyl carbamate

4-[(2-chloroacetyl)amino]butyl carbamate (PubChem CID 175179769) has the molecular formula C7H13ClN2O3 and a molecular weight of 208.64 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)amino]butyl carbamate.

Molecular Properties

Compound Name4-[(2-chloroacetyl)amino]butyl carbamate
PubChem CID175179769
Molecular FormulaC7H13ClN2O3
Molecular Weight208.64 g/mol
Exact Mass208.06
IUPAC Name4-[(2-chloroacetyl)amino]butyl carbamate
SMILESNC(=O)OCCCCNC(=O)CCl
InChIInChI=1S/C7H13ClN2O3/c8-5-6(11)10-3-1-2-4-13-7(9)12/h1-5H2,(H2,9,12)(H,10,11)
InChIKeyDBJKOOAXTIYPRL-UHFFFAOYSA-N
XLogP0.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4-propan-2-yloxybutyl)acetamide
CID 82109645
N-(6-aminohexyl)-2-chloroacetamide
CID 14484874
9-carbamoyloxynonyl carbamate
CID 87883969
6-(methylamino)hexyl carbamate
CID 87971440
4-(3-aminopropylamino)butyl carbamate
CID 175431367
N-[7-[(2-chloroacetyl)amino]heptyl]propanamide
CID 163838006
2-chloro-N-dotriacontylacetamide
CID 163206961
2-chloro-N-(8-hydroxyoctyl)acetamide;ethane
CID 142307280
5-(propylamino)pentyl carbamate
CID 175255674
5-(tert-butylamino)pentyl carbamate;hydrochloride
CID 117067988
9-aminononyl carbamate
CID 87884060
2-[(2-chloroacetyl)amino]acetamide
CID 28605345

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroacetyl)amino]butyl carbamate?
The IUPAC name of 4-[(2-chloroacetyl)amino]butyl carbamate (CID 175179769) is 4-[(2-chloroacetyl)amino]butyl carbamate.
What is the SMILES notation for 4-[(2-chloroacetyl)amino]butyl carbamate?
The canonical SMILES for 4-[(2-chloroacetyl)amino]butyl carbamate is NC(=O)OCCCCNC(=O)CCl.
What is the InChIKey of 4-[(2-chloroacetyl)amino]butyl carbamate?
The InChIKey is DBJKOOAXTIYPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN2O3/c8-5-6(11)10-3-1-2-4-13-7(9)12/h1-5H2,(H2,9,12)(H,10,11).
What are the key properties of 4-[(2-chloroacetyl)amino]butyl carbamate?
4-[(2-chloroacetyl)amino]butyl carbamate has a molecular weight of 208.64 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroacetyl)amino]butyl carbamate is sourced from PubChem (CID 175179769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).