N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C23H38IN5O2 — CID 111320043

IUPACN-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C23H37N5O2.HI/c1-23(2,28-12-5-4-6-13-28)17-26-22(24-3)25-15-18-8-7-9-20(14-18)30-16-21(29)27-19-10-11-19;/h7-9,14,19H,4-6,10-13,15-17H2,1-3H3,(H,27,29)(H2,24,25,26);1H
InChIKeyCBQAPCAZDZSKNH-UHFFFAOYSA-N
MW543.49 g/mol
LogP2.89
Rot. Bonds9

About N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111320043) has the molecular formula C23H38IN5O2 and a molecular weight of 543.49 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111320043
Molecular FormulaC23H38IN5O2
Molecular Weight543.49 g/mol
Exact Mass543.21
IUPAC NameN-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C23H37N5O2.HI/c1-23(2,28-12-5-4-6-13-28)17-26-22(24-3)25-15-18-8-7-9-20(14-18)30-16-21(29)27-19-10-11-19;/h7-9,14,19H,4-6,10-13,15-17H2,1-3H3,(H,27,29)(H2,24,25,26);1H
InChIKeyCBQAPCAZDZSKNH-UHFFFAOYSA-N
XLogP2.89
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-cyclopropyl-2-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111605480
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 110965752
2-[3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111947238
N-cyclopropyl-2-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111567623
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111705064
N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 110969366
2-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111883251
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320211
N-cyclopropyl-2-[3-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111171226
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111276479
2-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 111546610

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111320043) is N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is CBQAPCAZDZSKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2.HI/c1-23(2,28-12-5-4-6-13-28)17-26-22(24-3)25-15-18-8-7-9-20(14-18)30-16-21(29)27-19-10-11-19;/h7-9,14,19H,4-6,10-13,15-17H2,1-3H3,(H,27,29)(H2,24,25,26);1H.
What are the key properties of N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 543.49 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111320043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).