N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide

C19H23ClN4O — CID 111043356

IUPACN-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C19H23ClN4O/c1-24(2)19(23-14-15-8-4-3-5-9-15)22-13-12-21-18(25)16-10-6-7-11-17(16)20/h3-11H,12-14H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyLHXQMKZIUSTYCF-UHFFFAOYSA-N
MW358.87 g/mol
LogP2.78
Rot. Bonds6

About N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide

N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide (PubChem CID 111043356) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide
PubChem CID111043356
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC NameN-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C19H23ClN4O/c1-24(2)19(23-14-15-8-4-3-5-9-15)22-13-12-21-18(25)16-10-6-7-11-17(16)20/h3-11H,12-14H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyLHXQMKZIUSTYCF-UHFFFAOYSA-N
XLogP2.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.78
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

3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866
2-chloro-N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111286143
propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate
CID 111037142
2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine
CID 111587965
3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
CID 111085375
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 111048456
2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040318
3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
CID 75364745

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide?
The IUPAC name of N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide (CID 111043356) is N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide?
The canonical SMILES for N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide is CN(C)/C(=N\Cc1ccccc1)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide?
The InChIKey is LHXQMKZIUSTYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-24(2)19(23-14-15-8-4-3-5-9-15)22-13-12-21-18(25)16-10-6-7-11-17(16)20/h3-11H,12-14H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide?
N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide has a molecular weight of 358.87 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 111043356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).