tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate

C20H31N3O5 — CID 71848226

IUPACtert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate
SMILESCCN(C(=O)NCc1ccc(OC)c(OC)c1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N3O5/c1-7-23(15-12-22(13-15)19(25)28-20(2,3)4)18(24)21-11-14-8-9-16(26-5)17(10-14)27-6/h8-10,15H,7,11-13H2,1-6H3,(H,21,24)
InChIKeyKJTOUVPBSBYWJB-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate

tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate (PubChem CID 71848226) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate
PubChem CID71848226
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Nametert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate
SMILESCCN(C(=O)NCc1ccc(OC)c(OC)c1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N3O5/c1-7-23(15-12-22(13-15)19(25)28-20(2,3)4)18(24)21-11-14-8-9-16(26-5)17(10-14)27-6/h8-10,15H,7,11-13H2,1-6H3,(H,21,24)
InChIKeyKJTOUVPBSBYWJB-UHFFFAOYSA-N
XLogP2.85
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(4-methoxy-3-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103748537
tert-butyl 3-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466004
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109466588
tert-butyl 3-[[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466587
tert-butyl 3-[[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465460
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 55911105
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103953629
tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56513294
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate (CID 71848226) is tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate is CCN(C(=O)NCc1ccc(OC)c(OC)c1)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate?
The InChIKey is KJTOUVPBSBYWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-7-23(15-12-22(13-15)19(25)28-20(2,3)4)18(24)21-11-14-8-9-16(26-5)17(10-14)27-6/h8-10,15H,7,11-13H2,1-6H3,(H,21,24).
What are the key properties of tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate?
tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,4-dimethoxyphenyl)methylcarbamoyl-ethylamino]azetidine-1-carboxylate is sourced from PubChem (CID 71848226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).