1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide

C20H41N5O — CID 111127835

IUPAC1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCCCC(CC)CN/C(=N\C)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C20H41N5O/c1-4-6-9-17(5-2)16-24-20(22-3)23-12-7-8-13-25-14-10-18(11-15-25)19(21)26/h17-18H,4-16H2,1-3H3,(H2,21,26)(H2,22,23,24)
InChIKeyCPJYIRQYYAIMBM-UHFFFAOYSA-N
MW367.58 g/mol
LogP2.35
Rot. Bonds12

About 1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide

1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 111127835) has the molecular formula C20H41N5O and a molecular weight of 367.58 g/mol. Its IUPAC name is 1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID111127835
Molecular FormulaC20H41N5O
Molecular Weight367.58 g/mol
Exact Mass367.33
IUPAC Name1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCCCC(CC)CN/C(=N\C)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C20H41N5O/c1-4-6-9-17(5-2)16-24-20(22-3)23-12-7-8-13-25-14-10-18(11-15-25)19(21)26/h17-18H,4-16H2,1-3H3,(H2,21,26)(H2,22,23,24)
InChIKeyCPJYIRQYYAIMBM-UHFFFAOYSA-N
XLogP2.35
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 52.35
H-Bond Donors ≤ 53
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

1-[4-[(N'-methyl-N-pentylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111129273
1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111128131
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111127752
1-[4-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111405435
1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111128115
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111128109
1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 109482772
1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111200077
1-[4-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111397521
1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111686720
1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111245354
1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111128162

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide (CID 111127835) is 1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide is CCCCC(CC)CN/C(=N\C)NCCCCN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is CPJYIRQYYAIMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O/c1-4-6-9-17(5-2)16-24-20(22-3)23-12-7-8-13-25-14-10-18(11-15-25)19(21)26/h17-18H,4-16H2,1-3H3,(H2,21,26)(H2,22,23,24).
What are the key properties of 1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 367.58 g/mol, XLogP of 2.35, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111127835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).