1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

C22H39IN6O — CID 111330425

IUPAC1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN(CCN/C(=N\C)NCCCN1CCCC(C(N)=O)C1)c1cccc(C)c1.I
InChIInChI=1S/C22H38N6O.HI/c1-4-28(20-10-5-8-18(2)16-20)15-12-26-22(24-3)25-11-7-14-27-13-6-9-19(17-27)21(23)29;/h5,8,10,16,19H,4,6-7,9,11-15,17H2,1-3H3,(H2,23,29)(H2,24,25,26);1H
InChIKeyUCNNRVJEBOUXAJ-UHFFFAOYSA-N
MW530.50 g/mol
LogP2.19
Rot. Bonds10

About 1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111330425) has the molecular formula C22H39IN6O and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111330425
Molecular FormulaC22H39IN6O
Molecular Weight530.50 g/mol
Exact Mass530.22
IUPAC Name1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN(CCN/C(=N\C)NCCCN1CCCC(C(N)=O)C1)c1cccc(C)c1.I
InChIInChI=1S/C22H38N6O.HI/c1-4-28(20-10-5-8-18(2)16-20)15-12-26-22(24-3)25-11-7-14-27-13-6-9-19(17-27)21(23)29;/h5,8,10,16,19H,4,6-7,9,11-15,17H2,1-3H3,(H2,23,29)(H2,24,25,26);1H
InChIKeyUCNNRVJEBOUXAJ-UHFFFAOYSA-N
XLogP2.19
TPSA85.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 52.19
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111330449
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111330692
1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111394996
1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111276460
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111330731
1-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111856157
methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111330959
1-[3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111865539
1-[3-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111091537
1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111370234
1-[[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111761312

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 111330425) is 1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is CCN(CCN/C(=N\C)NCCCN1CCCC(C(N)=O)C1)c1cccc(C)c1.I.
What is the InChIKey of 1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is UCNNRVJEBOUXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O.HI/c1-4-28(20-10-5-8-18(2)16-20)15-12-26-22(24-3)25-11-7-14-27-13-6-9-19(17-27)21(23)29;/h5,8,10,16,19H,4,6-7,9,11-15,17H2,1-3H3,(H2,23,29)(H2,24,25,26);1H.
What are the key properties of 1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111330425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).