1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

C21H34IN5O — CID 111759508

IUPAC1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(CN2CCCC(C(N)=O)C2)c1)NC1CCCC1.I
InChIInChI=1S/C21H33N5O.HI/c1-23-21(25-19-9-2-3-10-19)24-13-16-6-4-7-17(12-16)14-26-11-5-8-18(15-26)20(22)27;/h4,6-7,12,18-19H,2-3,5,8-11,13-15H2,1H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyVORCCYRCAAFJEB-UHFFFAOYSA-N
MW499.44 g/mol
LogP2.61
Rot. Bonds6

About 1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111759508) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111759508
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(CN2CCCC(C(N)=O)C2)c1)NC1CCCC1.I
InChIInChI=1S/C21H33N5O.HI/c1-23-21(25-19-9-2-3-10-19)24-13-16-6-4-7-17(12-16)14-26-11-5-8-18(15-26)20(22)27;/h4,6-7,12,18-19H,2-3,5,8-11,13-15H2,1H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyVORCCYRCAAFJEB-UHFFFAOYSA-N
XLogP2.61
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111109672
1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111769166
1-[[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111761312
1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111758842
1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111760775
1-[[3-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111767298
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759482
1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111766428
1-[[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111768327
1-[[3-[[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111982922
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759483
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (CID 111759508) is 1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is C/N=C(\NCc1cccc(CN2CCCC(C(N)=O)C2)c1)NC1CCCC1.I.
What is the InChIKey of 1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is VORCCYRCAAFJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-23-21(25-19-9-2-3-10-19)24-13-16-6-4-7-17(12-16)14-26-11-5-8-18(15-26)20(22)27;/h4,6-7,12,18-19H,2-3,5,8-11,13-15H2,1H3,(H2,22,27)(H2,23,24,25);1H.
What are the key properties of 1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111759508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).