tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate

C29H53N5O10 — CID 142616030

IUPACtert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCN.Cc1cccc(NCCOCCOCCNC(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C18H29N3O6.C11H24N2O4/c1-14-6-5-7-15(16(14)21(23)24)19-8-10-25-12-13-26-11-9-20-17(22)27-18(2,3)4;1-11(2,3)17-10(14)13-5-7-16-9-8-15-6-4-12/h5-7,19H,8-13H2,1-4H3,(H,20,22);4-9,12H2,1-3H3,(H,13,14)
InChIKeyWJMCVFKMOHWMPB-UHFFFAOYSA-N
MW631.77 g/mol
LogP3.38
Rot. Bonds19

About tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 142616030) has the molecular formula C29H53N5O10 and a molecular weight of 631.77 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate
PubChem CID142616030
Molecular FormulaC29H53N5O10
Molecular Weight631.77 g/mol
Exact Mass631.38
IUPAC Nametert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCN.Cc1cccc(NCCOCCOCCNC(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C18H29N3O6.C11H24N2O4/c1-14-6-5-7-15(16(14)21(23)24)19-8-10-25-12-13-26-11-9-20-17(22)27-18(2,3)4;1-11(2,3)17-10(14)13-5-7-16-9-8-15-6-4-12/h5-7,19H,8-13H2,1-4H3,(H,20,22);4-9,12H2,1-3H3,(H,13,14)
InChIKeyWJMCVFKMOHWMPB-UHFFFAOYSA-N
XLogP3.38
TPSA194.77 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-8-nitro-1H-quinolin-2-one
CID 145951032
tert-butyl N-[2-[2-[2-[(8-nitro-2-oxo-1H-quinolin-4-yl)methylamino]ethoxy]ethoxy]ethyl]carbamate
CID 145956777
tert-butyl N-[2-[2-[2-[(8-nitro-2-oxo-1H-quinolin-4-yl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 118731995
4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-8-nitro-1H-quinolin-2-one
CID 118731996
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
Carbamic acid, N,N'-(3-methyl-1,2-phenylene)bis-, C,C'-bis[2-(dimethylamino)ethyl] ester
CID 105895
Tert-butyl [3-methyl-3-(2-nitro-4-trifluoromethyl-phenylamino)-butyl]-carbamate
CID 86603968
tert-butyl N-[2-[4-(5-ethyl-4-fluoro-2-nitrophenyl)piperazin-1-yl]-2-hydroxyethyl]carbamate
CID 126661605
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-nitro-3-(trifluoromethyl)aniline
CID 137550352
Tert-butyl 4-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 155248748
Tert-butyl 2-[[2-nitro-6-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 155672269
tert-butyl N-[[(3S)-1-(3-fluoro-2-methyl-6-nitrophenyl)piperidin-3-yl]methyl]carbamate
CID 167564299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate (CID 142616030) is tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCN.Cc1cccc(NCCOCCOCCNC(=O)OC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is WJMCVFKMOHWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6.C11H24N2O4/c1-14-6-5-7-15(16(14)21(23)24)19-8-10-25-12-13-26-11-9-20-17(22)27-18(2,3)4;1-11(2,3)17-10(14)13-5-7-16-9-8-15-6-4-12/h5-7,19H,8-13H2,1-4H3,(H,20,22);4-9,12H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 631.77 g/mol, XLogP of 3.38, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 142616030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).