tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C23H44IN5O2 — CID 111919742

IUPACtert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C23H43N5O2.HI/c1-5-24-21(26-19-12-15-28(17-19)20-8-6-7-9-20)25-16-18-10-13-27(14-11-18)22(29)30-23(2,3)4;/h18-20H,5-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyDDSLOVJZWXHDOH-UHFFFAOYSA-N
MW549.54 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111919742) has the molecular formula C23H44IN5O2 and a molecular weight of 549.54 g/mol. Its IUPAC name is tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111919742
Molecular FormulaC23H44IN5O2
Molecular Weight549.54 g/mol
Exact Mass549.25
IUPAC Nametert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C23H43N5O2.HI/c1-5-24-21(26-19-12-15-28(17-19)20-8-6-7-9-20)25-16-18-10-13-27(14-11-18)22(29)30-23(2,3)4;/h18-20H,5-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyDDSLOVJZWXHDOH-UHFFFAOYSA-N
XLogP3.82
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111919265
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111918757
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111920197
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111919062
tert-butyl 3-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316757
tert-butyl 3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111017238
N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111919002
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111919018
1-cyclohexyl-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110958506
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111918424
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111919980
3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111919058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111919742) is tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is DDSLOVJZWXHDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O2.HI/c1-5-24-21(26-19-12-15-28(17-19)20-8-6-7-9-20)25-16-18-10-13-27(14-11-18)22(29)30-23(2,3)4;/h18-20H,5-17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 549.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111919742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).