tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate

C17H27N3O2 — CID 111782214

IUPACtert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate
SMILESC/N=C(/NCCCc1ccccc1)NCC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-15(21)13-20-16(18-4)19-12-8-11-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyCCBQNJAOTIUGFS-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.13
Rot. Bonds6

About tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate

tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate (PubChem CID 111782214) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate
PubChem CID111782214
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate
SMILESC/N=C(/NCCCc1ccccc1)NCC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-15(21)13-20-16(18-4)19-12-8-11-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyCCBQNJAOTIUGFS-UHFFFAOYSA-N
XLogP2.13
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111198792
tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111786246
tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate
CID 111785937
tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111781973
tert-butyl 2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetate;hydroiodide
CID 111783977
2-methyl-N-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111199142
tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111785322
methyl 4-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111199397
tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate
CID 111782626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate (CID 111782214) is tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate is C/N=C(/NCCCc1ccccc1)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate?
The InChIKey is CCBQNJAOTIUGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-15(21)13-20-16(18-4)19-12-8-11-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3,(H2,18,19,20).
What are the key properties of tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate?
tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate has a molecular weight of 305.42 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate is sourced from PubChem (CID 111782214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).