4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide

C17H27N5O — CID 111415621

IUPAC4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCN1CCCCC1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H27N5O/c1-19-17(20-9-12-22-10-3-2-4-11-22)21-13-14-5-7-15(8-6-14)16(18)23/h5-8H,2-4,9-13H2,1H3,(H2,18,23)(H2,19,20,21)
InChIKeyGUJQNDMQLLXFAG-UHFFFAOYSA-N
MW317.44 g/mol
LogP0.94
Rot. Bonds6

About 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide

4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111415621) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111415621
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCN1CCCCC1)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H27N5O/c1-19-17(20-9-12-22-10-3-2-4-11-22)21-13-14-5-7-15(8-6-14)16(18)23/h5-8H,2-4,9-13H2,1H3,(H2,18,23)(H2,19,20,21)
InChIKeyGUJQNDMQLLXFAG-UHFFFAOYSA-N
XLogP0.94
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111415842
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111325211
4-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]benzamide
CID 111415349
4-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111325431
4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937436
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415458
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036407
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111947687
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416938
2-methyl-1-(naphthalen-2-ylmethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111415029
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111947686

Frequently Asked Questions

What is the IUPAC name of 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide (CID 111415621) is 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCCN1CCCCC1)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is GUJQNDMQLLXFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-19-17(20-9-12-22-10-3-2-4-11-22)21-13-14-5-7-15(8-6-14)16(18)23/h5-8H,2-4,9-13H2,1H3,(H2,18,23)(H2,19,20,21).
What are the key properties of 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide?
4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 317.44 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111415621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).