N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C18H29IN4O3S — CID 111927499

IUPACN-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C18H28N4O3S.HI/c1-3-19-18(21-11-10-20-17(23)16-8-9-16)22-12-14-4-6-15(7-5-14)13-26(2,24)25;/h4-7,16H,3,8-13H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyAIPCQGJVOMRQIH-UHFFFAOYSA-N
MW508.43 g/mol
LogP1.43
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111927499) has the molecular formula C18H29IN4O3S and a molecular weight of 508.43 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111927499
Molecular FormulaC18H29IN4O3S
Molecular Weight508.43 g/mol
Exact Mass508.10
IUPAC NameN-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C18H28N4O3S.HI/c1-3-19-18(21-11-10-20-17(23)16-8-9-16)22-12-14-4-6-15(7-5-14)13-26(2,24)25;/h4-7,16H,3,8-13H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyAIPCQGJVOMRQIH-UHFFFAOYSA-N
XLogP1.43
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 51.43
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

N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111244479
N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111181274
ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111928069
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
N-[2-[[N-ethyl-N'-[[4-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927195
N-[2-[[N-ethyl-N'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927171
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850396
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196445
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111222671
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111854408
N-[2-[[N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926923
N-[2-[[N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927925

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111927499) is N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is AIPCQGJVOMRQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S.HI/c1-3-19-18(21-11-10-20-17(23)16-8-9-16)22-12-14-4-6-15(7-5-14)13-26(2,24)25;/h4-7,16H,3,8-13H2,1-2H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 508.43 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111927499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).