propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate

C16H25N3O2 — CID 111037142

IUPACpropan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate
SMILESCC(C)OC(=O)CCN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C16H25N3O2/c1-13(2)21-15(20)10-11-17-16(19(3)4)18-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,17,18)
InChIKeySANRDHYHLDDBFS-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.04
Rot. Bonds6

About propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate

propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate (PubChem CID 111037142) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate
PubChem CID111037142
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Namepropan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate
SMILESCC(C)OC(=O)CCN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C16H25N3O2/c1-13(2)21-15(20)10-11-17-16(19(3)4)18-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,17,18)
InChIKeySANRDHYHLDDBFS-UHFFFAOYSA-N
XLogP2.04
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111025673
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029187
2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866
2-benzyl-1,1-dimethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074992
2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine
CID 111587965
2-benzyl-1,1-dimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035695
N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide
CID 111043356
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate?
The IUPAC name of propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate (CID 111037142) is propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate?
The canonical SMILES for propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate is CC(C)OC(=O)CCN/C(=N/Cc1ccccc1)N(C)C.
What is the InChIKey of propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate?
The InChIKey is SANRDHYHLDDBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(2)21-15(20)10-11-17-16(19(3)4)18-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,17,18).
What are the key properties of propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate?
propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate has a molecular weight of 291.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate is sourced from PubChem (CID 111037142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).