N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide

C20H30N4O — CID 111208755

IUPACN-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1ccccc1)NCCC1=CCCCC1
InChIInChI=1S/C20H30N4O/c1-21-20(24-16-13-17-9-4-2-5-10-17)23-15-8-14-22-19(25)18-11-6-3-7-12-18/h3,6-7,9,11-12H,2,4-5,8,10,13-16H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyDLTMVHIEPPXEEL-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.86
Rot. Bonds8

About N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide

N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide (PubChem CID 111208755) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
PubChem CID111208755
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1ccccc1)NCCC1=CCCCC1
InChIInChI=1S/C20H30N4O/c1-21-20(24-16-13-17-9-4-2-5-10-17)23-15-8-14-22-19(25)18-11-6-3-7-12-18/h3,6-7,9,11-12H,2,4-5,8,10,13-16H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyDLTMVHIEPPXEEL-UHFFFAOYSA-N
XLogP2.86
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.86
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111208397
N-[6-[2-(cyclohexen-1-yl)ethylamino]-6-oxohexyl]benzamide
CID 110839487
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773414
3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111209113
N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 163343249
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012
3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109052414
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
CID 909201
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]benzamide
CID 113053040
N-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]benzamide
CID 111295499
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111208241

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The IUPAC name of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide (CID 111208755) is N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide is C/N=C(/NCCCNC(=O)c1ccccc1)NCCC1=CCCCC1.
What is the InChIKey of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The InChIKey is DLTMVHIEPPXEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-21-20(24-16-13-17-9-4-2-5-10-17)23-15-8-14-22-19(25)18-11-6-3-7-12-18/h3,6-7,9,11-12H,2,4-5,8,10,13-16H2,1H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide has a molecular weight of 342.49 g/mol, XLogP of 2.86, 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-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111208755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).