1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide

C20H33N5O — CID 111060575

IUPAC1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C20H33N5O/c1-24(2)20(23-16-17-8-4-3-5-9-17)22-12-6-7-13-25-14-10-18(11-15-25)19(21)26/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H2,21,26)(H,22,23)
InChIKeyHWFAOGBHQJUICJ-UHFFFAOYSA-N
MW359.52 g/mol
LogP1.67
Rot. Bonds8

About 1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide

1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide (PubChem CID 111060575) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
PubChem CID111060575
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C20H33N5O/c1-24(2)20(23-16-17-8-4-3-5-9-17)22-12-6-7-13-25-14-10-18(11-15-25)19(21)26/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H2,21,26)(H,22,23)
InChIKeyHWFAOGBHQJUICJ-UHFFFAOYSA-N
XLogP1.67
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111023573
2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111200077
3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
CID 75364745
1-[4-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111243777
1-[4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111900711
1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111635532
2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500555
2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866
1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111282646
2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085476
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide (CID 111060575) is 1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide is CN(C)/C(=N\Cc1ccccc1)NCCCCN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide?
The InChIKey is HWFAOGBHQJUICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-24(2)20(23-16-17-8-4-3-5-9-17)22-12-6-7-13-25-14-10-18(11-15-25)19(21)26/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H2,21,26)(H,22,23).
What are the key properties of 1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide?
1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide has a molecular weight of 359.52 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111060575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).