ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide

C19H29IN4O3 — CID 111928069

IUPACethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OCC)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C19H28N4O3.HI/c1-3-20-19(22-12-11-21-17(24)15-9-10-15)23-13-14-5-7-16(8-6-14)18(25)26-4-2;/h5-8,15H,3-4,9-13H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyHBKZXRIUSPQYHT-UHFFFAOYSA-N
MW488.37 g/mol
LogP2.06
Rot. Bonds9

About ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide

ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 111928069) has the molecular formula C19H29IN4O3 and a molecular weight of 488.37 g/mol. Its IUPAC name is ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
PubChem CID111928069
Molecular FormulaC19H29IN4O3
Molecular Weight488.37 g/mol
Exact Mass488.13
IUPAC Nameethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OCC)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C19H28N4O3.HI/c1-3-20-19(22-12-11-21-17(24)15-9-10-15)23-13-14-5-7-16(8-6-14)18(25)26-4-2;/h5-8,15H,3-4,9-13H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyHBKZXRIUSPQYHT-UHFFFAOYSA-N
XLogP2.06
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.06
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
N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927499
N-[2-[[N-ethyl-N'-[[4-(propan-2-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927195
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'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927171
ethyl 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111382880
N-[2-[[N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927925
ethyl 4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111899008
ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111699124
N-[2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927547

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The IUPAC name of ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide (CID 111928069) is ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)OCC)cc1)NCCNC(=O)C1CC1.I.
What is the InChIKey of ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
The InChIKey is HBKZXRIUSPQYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.HI/c1-3-20-19(22-12-11-21-17(24)15-9-10-15)23-13-14-5-7-16(8-6-14)18(25)26-4-2;/h5-8,15H,3-4,9-13H2,1-2H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide?
ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 488.37 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 111928069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).