4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide

C19H30N4O — CID 111947687

IUPAC4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCC1CCCCC1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H30N4O/c1-21-19(22-13-5-8-15-6-3-2-4-7-15)23-14-16-9-11-17(12-10-16)18(20)24/h9-12,15H,2-8,13-14H2,1H3,(H2,20,24)(H2,21,22,23)
InChIKeyACJIIPUCRYHGAV-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.81
Rot. Bonds7

About 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide

4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111947687) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111947687
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCC1CCCCC1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H30N4O/c1-21-19(22-13-5-8-15-6-3-2-4-7-15)23-14-16-9-11-17(12-10-16)18(20)24/h9-12,15H,2-8,13-14H2,1H3,(H2,20,24)(H2,21,22,23)
InChIKeyACJIIPUCRYHGAV-UHFFFAOYSA-N
XLogP2.81
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.81
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

4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111947686
4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111608883
4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 86778582
1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 111946674
N-benzyl-3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111947217
1-(3-cyclopropylpropyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794203
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111415621
4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111198841
4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401012
1-(3-cyclopentylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111946769
1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111946731

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111947687) is 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(\NCCCC1CCCCC1)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is ACJIIPUCRYHGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-21-19(22-13-5-8-15-6-3-2-4-7-15)23-14-16-9-11-17(12-10-16)18(20)24/h9-12,15H,2-8,13-14H2,1H3,(H2,20,24)(H2,21,22,23).
What are the key properties of 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide?
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 330.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111947687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).