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

C22H43N5O — CID 109482772

IUPAC1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NC(C)CCC1CCCCC1
InChIInChI=1S/C22H43N5O/c1-18(10-11-19-8-4-3-5-9-19)26-22(24-2)25-14-6-7-15-27-16-12-20(13-17-27)21(23)28/h18-20H,3-17H2,1-2H3,(H2,23,28)(H2,24,25,26)
InChIKeyMDGOWBWUGMXNMZ-UHFFFAOYSA-N
MW393.62 g/mol
LogP2.88
Rot. Bonds10

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

1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 109482772) has the molecular formula C22H43N5O and a molecular weight of 393.62 g/mol. Its IUPAC name is 1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID109482772
Molecular FormulaC22H43N5O
Molecular Weight393.62 g/mol
Exact Mass393.35
IUPAC Name1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NC(C)CCC1CCCCC1
InChIInChI=1S/C22H43N5O/c1-18(10-11-19-8-4-3-5-9-19)26-22(24-2)25-14-6-7-15-27-16-12-20(13-17-27)21(23)28/h18-20H,3-17H2,1-2H3,(H2,23,28)(H2,24,25,26)
InChIKeyMDGOWBWUGMXNMZ-UHFFFAOYSA-N
XLogP2.88
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 52.88
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-cyclohexylbutan-2-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109482393
1-(4-cyclohexylbutan-2-yl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 109482604
1-[4-[(N'-methyl-N-pentylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111129273
1-[3-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111608950
1-[4-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111397521
1-(4-cyclohexylbutan-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 109482403
1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 109482667
4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 109482722
1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111127835
1-[4-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111405435
1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110943787
1-butan-2-yl-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 110944229

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide (CID 109482772) is 1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide is C/N=C(/NCCCCN1CCC(C(N)=O)CC1)NC(C)CCC1CCCCC1.
What is the InChIKey of 1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is MDGOWBWUGMXNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O/c1-18(10-11-19-8-4-3-5-9-19)26-22(24-2)25-14-6-7-15-27-16-12-20(13-17-27)21(23)28/h18-20H,3-17H2,1-2H3,(H2,23,28)(H2,24,25,26).
What are the key properties of 1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 393.62 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 109482772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).