1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C22H44IN5O2 — CID 109477938

IUPAC1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C22H43N5O2.HI/c1-2-24-21(26-18-22(12-17-28)10-4-3-5-11-22)25-13-6-7-14-27-15-8-19(9-16-27)20(23)29;/h19,28H,2-18H2,1H3,(H2,23,29)(H2,24,25,26);1H
InChIKeyHCQDFTYVRPRPAN-UHFFFAOYSA-N
MW537.53 g/mol
LogP2.47
Rot. Bonds11

About 1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 109477938) has the molecular formula C22H44IN5O2 and a molecular weight of 537.53 g/mol. Its IUPAC name is 1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID109477938
Molecular FormulaC22H44IN5O2
Molecular Weight537.53 g/mol
Exact Mass537.25
IUPAC Name1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C22H43N5O2.HI/c1-2-24-21(26-18-22(12-17-28)10-4-3-5-11-22)25-13-6-7-14-27-15-8-19(9-16-27)20(23)29;/h19,28H,2-18H2,1H3,(H2,23,29)(H2,24,25,26);1H
InChIKeyHCQDFTYVRPRPAN-UHFFFAOYSA-N
XLogP2.47
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide with MolForge

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Related Compounds

1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477303
1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109478047
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 109476527
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
cyclopentyl 4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butanoate
CID 109476685
1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111370318
2-cyclopentyl-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 109476581
1-[4-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 110974061
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109477383
1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111383223
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476862

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 109477938) is 1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CC1(CCO)CCCCC1)NCCCCN1CCC(C(N)=O)CC1.I.
What is the InChIKey of 1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is HCQDFTYVRPRPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O2.HI/c1-2-24-21(26-18-22(12-17-28)10-4-3-5-11-22)25-13-6-7-14-27-15-8-19(9-16-27)20(23)29;/h19,28H,2-18H2,1H3,(H2,23,29)(H2,24,25,26);1H.
What are the key properties of 1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 537.53 g/mol, XLogP of 2.47, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 109477938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).