tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide

C18H31IN4O3 — CID 68992634

IUPACtert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide
SMILESCN(CCN)C(=O)OC(C)(C)C.CNCCNC(=O)c1ccc(I)cc1
InChIInChI=1S/C10H13IN2O.C8H18N2O2/c1-12-6-7-13-10(14)8-2-4-9(11)5-3-8;1-8(2,3)12-7(11)10(4)6-5-9/h2-5,12H,6-7H2,1H3,(H,13,14);5-6,9H2,1-4H3
InChIKeySVBOPPXDGINGGT-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.05
Rot. Bonds6

About tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide

tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide (PubChem CID 68992634) has the molecular formula C18H31IN4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide
PubChem CID68992634
Molecular FormulaC18H31IN4O3
Molecular Weight478.38 g/mol
Exact Mass478.14
IUPAC Nametert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide
SMILESCN(CCN)C(=O)OC(C)(C)C.CNCCNC(=O)c1ccc(I)cc1
InChIInChI=1S/C10H13IN2O.C8H18N2O2/c1-12-6-7-13-10(14)8-2-4-9(11)5-3-8;1-8(2,3)12-7(11)10(4)6-5-9/h2-5,12H,6-7H2,1H3,(H,13,14);5-6,9H2,1-4H3
InChIKeySVBOPPXDGINGGT-UHFFFAOYSA-N
XLogP2.05
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide?
The IUPAC name of tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide (CID 68992634) is tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide?
The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide is CN(CCN)C(=O)OC(C)(C)C.CNCCNC(=O)c1ccc(I)cc1.
What is the InChIKey of tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide?
The InChIKey is SVBOPPXDGINGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O.C8H18N2O2/c1-12-6-7-13-10(14)8-2-4-9(11)5-3-8;1-8(2,3)12-7(11)10(4)6-5-9/h2-5,12H,6-7H2,1H3,(H,13,14);5-6,9H2,1-4H3.
What are the key properties of tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide?
tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 478.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 68992634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).