1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide

C19H40IN5O — CID 111060520

IUPAC1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C19H39N5O.HI/c1-2-3-4-5-6-7-12-22-19(21)23-13-8-9-14-24-15-10-17(11-16-24)18(20)25;/h17H,2-16H2,1H3,(H2,20,25)(H3,21,22,23);1H
InChIKeyVPFCFFQXAVWDST-UHFFFAOYSA-N
MW481.47 g/mol
LogP2.85
Rot. Bonds13

About 1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111060520) has the molecular formula C19H40IN5O and a molecular weight of 481.47 g/mol. Its IUPAC name is 1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111060520
Molecular FormulaC19H40IN5O
Molecular Weight481.47 g/mol
Exact Mass481.23
IUPAC Name1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C19H39N5O.HI/c1-2-3-4-5-6-7-12-22-19(21)23-13-8-9-14-24-15-10-17(11-16-24)18(20)25;/h17H,2-16H2,1H3,(H2,20,25)(H3,21,22,23);1H
InChIKeyVPFCFFQXAVWDST-UHFFFAOYSA-N
XLogP2.85
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 52.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
1-butyl-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809695
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452
1-octadecylpiperidine-4-carboxamide
CID 4134920
1-[4-[(N'-methyl-N-pentylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111129273
1-[4-[[amino-(butan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110927221
1-butyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057070
1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
CID 111057000
1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111212381
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111030516
1-[4-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 110974061
2-butyl-1-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111056663

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111060520) is 1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide is CCCCCCCC/N=C(\N)NCCCCN1CCC(C(N)=O)CC1.I.
What is the InChIKey of 1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is VPFCFFQXAVWDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O.HI/c1-2-3-4-5-6-7-12-22-19(21)23-13-8-9-14-24-15-10-17(11-16-24)18(20)25;/h17H,2-16H2,1H3,(H2,20,25)(H3,21,22,23);1H.
What are the key properties of 1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 481.47 g/mol, XLogP of 2.85, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111060520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).