1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide

C16H32IN5O2 — CID 111550565

IUPAC1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H31N5O2.HI/c1-2-18-16(21-10-6-14(22)12-21)19-7-4-9-20-8-3-5-13(11-20)15(17)23;/h13-14,22H,2-12H2,1H3,(H2,17,23)(H,18,19);1H/t13?,14-;/m1./s1
InChIKeyIJCCCHVFCHTVLE-BAGZVPGASA-N
MW453.37 g/mol
LogP0.22
Rot. Bonds6

About 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111550565) has the molecular formula C16H32IN5O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111550565
Molecular FormulaC16H32IN5O2
Molecular Weight453.37 g/mol
Exact Mass453.16
IUPAC Name1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H31N5O2.HI/c1-2-18-16(21-10-6-14(22)12-21)19-7-4-9-20-8-3-5-13(11-20)15(17)23;/h13-14,22H,2-12H2,1H3,(H2,17,23)(H,18,19);1H/t13?,14-;/m1./s1
InChIKeyIJCCCHVFCHTVLE-BAGZVPGASA-N
XLogP0.22
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 50.22
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 111550565) is 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide is CCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CC[C@@H](O)C1.I.
What is the InChIKey of 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is IJCCCHVFCHTVLE-BAGZVPGASA-N. The full InChI is InChI=1S/C16H31N5O2.HI/c1-2-18-16(21-10-6-14(22)12-21)19-7-4-9-20-8-3-5-13(11-20)15(17)23;/h13-14,22H,2-12H2,1H3,(H2,17,23)(H,18,19);1H/t13?,14-;/m1./s1.
What are the key properties of 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111550565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).