ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide

C23H36IN5O2 — CID 111851225

IUPACethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCCCCC(=O)OCC.I
InChIInChI=1S/C23H35N5O2.HI/c1-3-24-23(25-15-10-6-5-7-14-22(29)30-4-2)26-18-20-12-8-9-13-21(20)19-28-17-11-16-27-28;/h8-9,11-13,16-17H,3-7,10,14-15,18-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyXHQJWPYEOPXULX-UHFFFAOYSA-N
MW541.48 g/mol
LogP4.12
Rot. Bonds13

About ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide

ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111851225) has the molecular formula C23H36IN5O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111851225
Molecular FormulaC23H36IN5O2
Molecular Weight541.48 g/mol
Exact Mass541.19
IUPAC Nameethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCCCCC(=O)OCC.I
InChIInChI=1S/C23H35N5O2.HI/c1-3-24-23(25-15-10-6-5-7-14-22(29)30-4-2)26-18-20-12-8-9-13-21(20)19-28-17-11-16-27-28;/h8-9,11-13,16-17H,3-7,10,14-15,18-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyXHQJWPYEOPXULX-UHFFFAOYSA-N
XLogP4.12
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851222
ethyl 7-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851334
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
ethyl 4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111636706
N,N-diethyl-3-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111851536
ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111375233
ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111850701
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851510
1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852210
1-(2-butoxyethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851676
1-ethyl-3-(2-methylsulfonylethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849693

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide (CID 111851225) is ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCCCCC(=O)OCC.I.
What is the InChIKey of ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is XHQJWPYEOPXULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2.HI/c1-3-24-23(25-15-10-6-5-7-14-22(29)30-4-2)26-18-20-12-8-9-13-21(20)19-28-17-11-16-27-28;/h8-9,11-13,16-17H,3-7,10,14-15,18-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 541.48 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111851225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).