methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate

C15H22ClN3O2 — CID 111883231

IUPACmethyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESC/N=C(/NCCc1ccccc1Cl)NCC(C)C(=O)OC
InChIInChI=1S/C15H22ClN3O2/c1-11(14(20)21-3)10-19-15(17-2)18-9-8-12-6-4-5-7-13(12)16/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19)
InChIKeyRQPVNDIMVKLWKS-UHFFFAOYSA-N
MW311.81 g/mol
LogP1.86
Rot. Bonds6

About methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate

methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (PubChem CID 111883231) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
PubChem CID111883231
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Namemethyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESC/N=C(/NCCc1ccccc1Cl)NCC(C)C(=O)OC
InChIInChI=1S/C15H22ClN3O2/c1-11(14(20)21-3)10-19-15(17-2)18-9-8-12-6-4-5-7-13(12)16/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19)
InChIKeyRQPVNDIMVKLWKS-UHFFFAOYSA-N
XLogP1.86
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 51.86
H-Bond Donors ≤ 52
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 2-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111135278
methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111720254
methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate
CID 111418383
methyl 2-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111690238
(2S)-2-amino-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 94684847
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111882777
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111866418
methyl 2-methyl-3-[[N'-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]propanoate
CID 111631562
methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111668666
1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
CID 111883240

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (CID 111883231) is methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is C/N=C(/NCCc1ccccc1Cl)NCC(C)C(=O)OC.
What is the InChIKey of methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The InChIKey is RQPVNDIMVKLWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-11(14(20)21-3)10-19-15(17-2)18-9-8-12-6-4-5-7-13(12)16/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19).
What are the key properties of methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate has a molecular weight of 311.81 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 111883231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).