N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide

C20H25ClN4O — CID 111175497

IUPACN-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCNC(=O)c1ccccc1
InChIInChI=1S/C20H25ClN4O/c1-2-22-20(25-15-17-11-6-7-12-18(17)21)24-14-8-13-23-19(26)16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyPJYRURFIEZTGAC-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.22
Rot. Bonds8

About N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide

N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide (PubChem CID 111175497) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
PubChem CID111175497
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC NameN-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCNC(=O)c1ccccc1
InChIInChI=1S/C20H25ClN4O/c1-2-22-20(25-15-17-11-6-7-12-18(17)21)24-14-8-13-23-19(26)16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyPJYRURFIEZTGAC-UHFFFAOYSA-N
XLogP3.22
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.22
H-Bond Donors ≤ 53
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-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111175301
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111903291
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111174534
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111903290
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111173913
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111174315
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386
N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111231054
1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
CID 111174000
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627503
3-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634659

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide?
The IUPAC name of N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide (CID 111175497) is N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide is CCN/C(=N\Cc1ccccc1Cl)NCCCNC(=O)c1ccccc1.
What is the InChIKey of N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide?
The InChIKey is PJYRURFIEZTGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-2-22-20(25-15-17-11-6-7-12-18(17)21)24-14-8-13-23-19(26)16-9-4-3-5-10-16/h3-7,9-12H,2,8,13-15H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide?
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide has a molecular weight of 372.90 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111175497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).