1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

C23H39IN6O3 — CID 111641923

IUPAC1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cccnc1N1CCC(C(N)=O)CC1.I
InChIInChI=1S/C23H38N6O3.HI/c1-25-23(27-10-3-13-32-17-18-7-14-31-15-8-18)28-16-20-4-2-9-26-22(20)29-11-5-19(6-12-29)21(24)30;/h2,4,9,18-19H,3,5-8,10-17H2,1H3,(H2,24,30)(H2,25,27,28);1H
InChIKeyQBMKWCHNBMCRRN-UHFFFAOYSA-N
MW574.51 g/mol
LogP1.90
Rot. Bonds10

About 1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111641923) has the molecular formula C23H39IN6O3 and a molecular weight of 574.51 g/mol. Its IUPAC name is 1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111641923
Molecular FormulaC23H39IN6O3
Molecular Weight574.51 g/mol
Exact Mass574.21
IUPAC Name1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cccnc1N1CCC(C(N)=O)CC1.I
InChIInChI=1S/C23H38N6O3.HI/c1-25-23(27-10-3-13-32-17-18-7-14-31-15-8-18)28-16-20-4-2-9-26-22(20)29-11-5-19(6-12-29)21(24)30;/h2,4,9,18-19H,3,5-8,10-17H2,1H3,(H2,24,30)(H2,25,27,28);1H
InChIKeyQBMKWCHNBMCRRN-UHFFFAOYSA-N
XLogP1.90
TPSA114.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.51
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646718
1-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111418159
1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635995
1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111626458
1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111575157
1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111244267
1-[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 110992163
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642860
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111644556
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111641901
1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111420654
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644103

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (CID 111641923) is 1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCc1cccnc1N1CCC(C(N)=O)CC1.I.
What is the InChIKey of 1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is QBMKWCHNBMCRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O3.HI/c1-25-23(27-10-3-13-32-17-18-7-14-31-15-8-18)28-16-20-4-2-9-26-22(20)29-11-5-19(6-12-29)21(24)30;/h2,4,9,18-19H,3,5-8,10-17H2,1H3,(H2,24,30)(H2,25,27,28);1H.
What are the key properties of 1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?
1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 574.51 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111641923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).