methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate

C15H22BrN3O2 — CID 111293403

IUPACmethyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate
SMILESC/N=C(\NCC(C)C(=O)OC)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O2/c1-11(14(20)21-4)9-18-15(17-2)19(3)10-12-5-7-13(16)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,17,18)
InChIKeyTYHIPOMIANSNHB-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.27
Rot. Bonds5

About methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate

methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate (PubChem CID 111293403) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate
PubChem CID111293403
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Namemethyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate
SMILESC/N=C(\NCC(C)C(=O)OC)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O2/c1-11(14(20)21-4)9-18-15(17-2)19(3)10-12-5-7-13(16)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,17,18)
InChIKeyTYHIPOMIANSNHB-UHFFFAOYSA-N
XLogP2.27
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.27
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-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111306452
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111293261
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293311
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293337
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111293025
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
N-[4-[2-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111292771
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111293208
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate (CID 111293403) is methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate is C/N=C(\NCC(C)C(=O)OC)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate?
The InChIKey is TYHIPOMIANSNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-11(14(20)21-4)9-18-15(17-2)19(3)10-12-5-7-13(16)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,17,18).
What are the key properties of methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate?
methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate has a molecular weight of 356.26 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 111293403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).