N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide

C9H17IN2O5 — CID 88901046

IUPACN-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide
SMILESCC(C)(OCCN)OCCNC(=O)I1OC1=O
InChIInChI=1S/C9H17IN2O5/c1-9(2,15-5-3-11)16-6-4-12-7(13)10-8(14)17-10/h3-6,11H2,1-2H3,(H,12,13)
InChIKeyPXCMIZJDZZMXLE-UHFFFAOYSA-N
MW360.15 g/mol
LogP1.00
Rot. Bonds8

About N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide

N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide (PubChem CID 88901046) has the molecular formula C9H17IN2O5 and a molecular weight of 360.15 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide
PubChem CID88901046
Molecular FormulaC9H17IN2O5
Molecular Weight360.15 g/mol
Exact Mass360.02
IUPAC NameN-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide
SMILESCC(C)(OCCN)OCCNC(=O)I1OC1=O
InChIInChI=1S/C9H17IN2O5/c1-9(2,15-5-3-11)16-6-4-12-7(13)10-8(14)17-10/h3-6,11H2,1-2H3,(H,12,13)
InChIKeyPXCMIZJDZZMXLE-UHFFFAOYSA-N
XLogP1.00
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-(tert-butylamino)ethoxy]propan-2-yloxy]ethyl]-3-(ethylamino)propanamide
CID 134266528
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,3-dimethylbutanamide
CID 139566565
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4,4-dimethyl-3-oxopentanamide
CID 142404359
N-[3-[3-(2-aminoethoxy)-3-methylbutoxy]-3-methylbutyl]acetamide
CID 122606411
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
2-[(2-methylpropan-2-yl)oxy]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]acetamide
CID 134170006
3,3-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]butanamide
CID 155613017
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]acetamide
CID 54494115
tert-butyl N-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 166726831
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166851289
N-(2-aminoethyl)-N'-(4-methoxy-2,2-dimethylbutyl)oxamide
CID 114124548
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138695989

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide (CID 88901046) is N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide is CC(C)(OCCN)OCCNC(=O)I1OC1=O.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide?
The InChIKey is PXCMIZJDZZMXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O5/c1-9(2,15-5-3-11)16-6-4-12-7(13)10-8(14)17-10/h3-6,11H2,1-2H3,(H,12,13).
What are the key properties of N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide?
N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide has a molecular weight of 360.15 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]-3-oxo-1λ3,2-iodoxirane-1-carboxamide is sourced from PubChem (CID 88901046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).