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

C16H31N5O3 — CID 111365799

IUPACtert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N5O3/c1-12(2)10-19-14(20-11-13(22)21(6)7)17-8-9-18-15(23)24-16(3,4)5/h1,8-11H2,2-7H3,(H,18,23)(H2,17,19,20)
InChIKeyUKQZHTFHUMEYOY-UHFFFAOYSA-N
MW341.46 g/mol
LogP0.71
Rot. Bonds7

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

tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111365799) has the molecular formula C16H31N5O3 and a molecular weight of 341.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111365799
Molecular FormulaC16H31N5O3
Molecular Weight341.46 g/mol
Exact Mass341.24
IUPAC Nametert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N5O3/c1-12(2)10-19-14(20-11-13(22)21(6)7)17-8-9-18-15(23)24-16(3,4)5/h1,8-11H2,2-7H3,(H,18,23)(H2,17,19,20)
InChIKeyUKQZHTFHUMEYOY-UHFFFAOYSA-N
XLogP0.71
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)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-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111363838
2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975874
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111544502
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide
CID 110035761
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111654866
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040341
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365971
2-[[(2-ethylbutylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111778777
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 110040340
tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 110042728
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111134136
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-piperidin-1-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111364098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate (CID 111365799) is tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate is C=C(C)CN/C(=N\CC(=O)N(C)C)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is UKQZHTFHUMEYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O3/c1-12(2)10-19-14(20-11-13(22)21(6)7)17-8-9-18-15(23)24-16(3,4)5/h1,8-11H2,2-7H3,(H,18,23)(H2,17,19,20).
What are the key properties of tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 341.46 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111365799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).