2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide

C15H23BrN4O — CID 111275999

IUPAC2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)N(C)Cc1ccccc1Br
InChIInChI=1S/C15H23BrN4O/c1-4-9-18-14(21)10-19-15(17-2)20(3)11-12-7-5-6-8-13(12)16/h5-8H,4,9-11H2,1-3H3,(H,17,19)(H,18,21)
InChIKeyDGGNMRGMHOSHGT-UHFFFAOYSA-N
MW355.28 g/mol
LogP1.98
Rot. Bonds6

About 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide

2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide (PubChem CID 111275999) has the molecular formula C15H23BrN4O and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide
PubChem CID111275999
Molecular FormulaC15H23BrN4O
Molecular Weight355.28 g/mol
Exact Mass354.11
IUPAC Name2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)N(C)Cc1ccccc1Br
InChIInChI=1S/C15H23BrN4O/c1-4-9-18-14(21)10-19-15(17-2)20(3)11-12-7-5-6-8-13(12)16/h5-8H,4,9-11H2,1-3H3,(H,17,19)(H,18,21)
InChIKeyDGGNMRGMHOSHGT-UHFFFAOYSA-N
XLogP1.98
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111275836
methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111276201
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111276200
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine
CID 111275855
2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111299861
4-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111275864
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111275907
3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine
CID 111276247
1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111276322

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide (CID 111275999) is 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N\C)N(C)Cc1ccccc1Br.
What is the InChIKey of 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide?
The InChIKey is DGGNMRGMHOSHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O/c1-4-9-18-14(21)10-19-15(17-2)20(3)11-12-7-5-6-8-13(12)16/h5-8H,4,9-11H2,1-3H3,(H,17,19)(H,18,21).
What are the key properties of 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide?
2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide has a molecular weight of 355.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 111275999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).