1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

C22H36IN5O — CID 109496229

IUPAC1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(CN2CCCC(C(N)=O)C2)c1.I
InChIInChI=1S/C22H35N5O.HI/c1-4-5-6-12-26(3)22(24-2)25-15-18-9-7-10-19(14-18)16-27-13-8-11-20(17-27)21(23)28;/h4,7,9-10,14,20H,1,5-6,8,11-13,15-17H2,2-3H3,(H2,23,28)(H,24,25);1H
InChIKeyDKNUHBYMNWMFKI-UHFFFAOYSA-N
MW513.47 g/mol
LogP2.98
Rot. Bonds9

About 1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 109496229) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
PubChem CID109496229
Molecular FormulaC22H36IN5O
Molecular Weight513.47 g/mol
Exact Mass513.20
IUPAC Name1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1cccc(CN2CCCC(C(N)=O)C2)c1.I
InChIInChI=1S/C22H35N5O.HI/c1-4-5-6-12-26(3)22(24-2)25-15-18-9-7-10-19(14-18)16-27-13-8-11-20(17-27)21(23)28;/h4,7,9-10,14,20H,1,5-6,8,11-13,15-17H2,2-3H3,(H2,23,28)(H,24,25);1H
InChIKeyDKNUHBYMNWMFKI-UHFFFAOYSA-N
XLogP2.98
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 109383066
1-[[3-[(prop-2-enoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154865397
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 109496199
1-[[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111761312
1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759508
1-[[3-[(prop-2-enoxycarbamoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 166236592
1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111109672
1-[[3-[[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111982922
1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111769166
1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111766428
1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111760775
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (CID 109496229) is 1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1cccc(CN2CCCC(C(N)=O)C2)c1.I.
What is the InChIKey of 1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is DKNUHBYMNWMFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-4-5-6-12-26(3)22(24-2)25-15-18-9-7-10-19(14-18)16-27-13-8-11-20(17-27)21(23)28;/h4,7,9-10,14,20H,1,5-6,8,11-13,15-17H2,2-3H3,(H2,23,28)(H,24,25);1H.
What are the key properties of 1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 109496229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).