1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C17H36IN5O2 — CID 111237490

IUPAC1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC(C)COC.I
InChIInChI=1S/C17H35N5O2.HI/c1-6-18-17(20-14(2)13-24-5)19-10-8-12-22-11-7-9-15(22)16(23)21(3)4;/h14-15H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyVFERXZLSKDGETN-UHFFFAOYSA-N
MW469.41 g/mol
LogP1.14
Rot. Bonds9

About 1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111237490) has the molecular formula C17H36IN5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is 1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
PubChem CID111237490
Molecular FormulaC17H36IN5O2
Molecular Weight469.41 g/mol
Exact Mass469.19
IUPAC Name1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC(C)COC.I
InChIInChI=1S/C17H35N5O2.HI/c1-6-18-17(20-14(2)13-24-5)19-10-8-12-22-11-7-9-15(22)16(23)21(3)4;/h14-15H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyVFERXZLSKDGETN-UHFFFAOYSA-N
XLogP1.14
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 51.14
H-Bond Donors ≤ 52
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

1-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945296
1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111195854
1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111172031
1-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136925888
ethyl 4-[[N'-[3-[2-(dimethylcarbamoyl)pyrrolidin-1-yl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329793
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111371597
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111235615
1-[3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111403905
1-[3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111144573
1-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111230530
1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782949
1-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110945294

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 111237490) is 1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)NC(C)COC.I.
What is the InChIKey of 1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is VFERXZLSKDGETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2.HI/c1-6-18-17(20-14(2)13-24-5)19-10-8-12-22-11-7-9-15(22)16(23)21(3)4;/h14-15H,6-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 469.41 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111237490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).