N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C17H27ClN4O — CID 111294953

IUPACN-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N(C)Cc1ccccc1Cl
InChIInChI=1S/C17H27ClN4O/c1-17(2,3)15(23)20-10-11-21-16(19-4)22(5)12-13-8-6-7-9-14(13)18/h6-9H,10-12H2,1-5H3,(H,19,21)(H,20,23)
InChIKeyJRRHWKWSKPZZRL-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.51
Rot. Bonds5

About N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111294953) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111294953
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC NameN-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N(C)Cc1ccccc1Cl
InChIInChI=1S/C17H27ClN4O/c1-17(2,3)15(23)20-10-11-21-16(19-4)22(5)12-13-8-6-7-9-14(13)18/h6-9H,10-12H2,1-5H3,(H,19,21)(H,20,23)
InChIKeyJRRHWKWSKPZZRL-UHFFFAOYSA-N
XLogP2.51
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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]-2,2-dimethylpropanamide;hydroiodide
CID 111276200
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111305788
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111294336
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111294509
N-[2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111363291
3-[2-(benzylsulfamoyl)ethyl]-1-[(2-chlorophenyl)methyl]-1,2-dimethylguanidine
CID 111295019
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111307634
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294432
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide
CID 111294760
N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111294512
N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]-2,2-dimethylpropanamide
CID 113054741

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111294953) is N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is C/N=C(\NCCNC(=O)C(C)(C)C)N(C)Cc1ccccc1Cl.
What is the InChIKey of N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is JRRHWKWSKPZZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-17(2,3)15(23)20-10-11-21-16(19-4)22(5)12-13-8-6-7-9-14(13)18/h6-9H,10-12H2,1-5H3,(H,19,21)(H,20,23).
What are the key properties of N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 338.88 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111294953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).