tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate

C20H39N5O3 — CID 109384589

IUPACtert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
SMILESC/N=C(/NCCCN1CCN(C(=O)OC(C)(C)C)CC1)N(C)CC1CCOC1
InChIInChI=1S/C20H39N5O3/c1-20(2,3)28-19(26)25-12-10-24(11-13-25)9-6-8-22-18(21-4)23(5)15-17-7-14-27-16-17/h17H,6-16H2,1-5H3,(H,21,22)
InChIKeyMNULGQSHHKWDNK-UHFFFAOYSA-N
MW397.56 g/mol
LogP1.47
Rot. Bonds6

About tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 109384589) has the molecular formula C20H39N5O3 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
PubChem CID109384589
Molecular FormulaC20H39N5O3
Molecular Weight397.56 g/mol
Exact Mass397.31
IUPAC Nametert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
SMILESC/N=C(/NCCCN1CCN(C(=O)OC(C)(C)C)CC1)N(C)CC1CCOC1
InChIInChI=1S/C20H39N5O3/c1-20(2,3)28-19(26)25-12-10-24(11-13-25)9-6-8-22-18(21-4)23(5)15-17-7-14-27-16-17/h17H,6-16H2,1-5H3,(H,21,22)
InChIKeyMNULGQSHHKWDNK-UHFFFAOYSA-N
XLogP1.47
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 51.47
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386656
tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 109497711
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382419
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109399327
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382271
3-[3-(ethylsulfonylamino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382452
3-[4-(2-methoxyethoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386597
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385892
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate (CID 109384589) is tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate is C/N=C(/NCCCN1CCN(C(=O)OC(C)(C)C)CC1)N(C)CC1CCOC1.
What is the InChIKey of tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is MNULGQSHHKWDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O3/c1-20(2,3)28-19(26)25-12-10-24(11-13-25)9-6-8-22-18(21-4)23(5)15-17-7-14-27-16-17/h17H,6-16H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 397.56 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 109384589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).