tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate

C17H33N5O4 — CID 111654866

IUPACtert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCN(C)C(=O)C/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CCCO1
InChIInChI=1S/C17H33N5O4/c1-17(2,3)26-16(24)19-9-8-18-15(21-12-14(23)22(4)5)20-11-13-7-6-10-25-13/h13H,6-12H2,1-5H3,(H,19,24)(H2,18,20,21)
InChIKeyATOMZWVOPLYEBI-UHFFFAOYSA-N
MW371.48 g/mol
LogP0.31
Rot. Bonds7

About tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111654866) has the molecular formula C17H33N5O4 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111654866
Molecular FormulaC17H33N5O4
Molecular Weight371.48 g/mol
Exact Mass371.25
IUPAC Nametert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCN(C)C(=O)C/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CCCO1
InChIInChI=1S/C17H33N5O4/c1-17(2,3)26-16(24)19-9-8-18-15(21-12-14(23)22(4)5)20-11-13-7-6-10-25-13/h13H,6-12H2,1-5H3,(H,19,24)(H2,18,20,21)
InChIKeyATOMZWVOPLYEBI-UHFFFAOYSA-N
XLogP0.31
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 110036784
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(pentylamino)methylidene]amino]acetamide
CID 111538255
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536
N,N-dimethyl-2-[[[2-(oxan-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034808
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
CID 119141513
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111538345
2-[[(hexylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111897236
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide
CID 111654858
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111654805
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]acetamide
CID 110046061

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate (CID 111654866) is tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate is CN(C)C(=O)C/N=C(\NCCNC(=O)OC(C)(C)C)NCC1CCCO1.
What is the InChIKey of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is ATOMZWVOPLYEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O4/c1-17(2,3)26-16(24)19-9-8-18-15(21-12-14(23)22(4)5)20-11-13-7-6-10-25-13/h13H,6-12H2,1-5H3,(H,19,24)(H2,18,20,21).
What are the key properties of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 371.48 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111654866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).