N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide

C26H38IN5O — CID 109457513

IUPACN-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C26H37N5O.HI/c1-3-27-26(28-16-14-25(32)29-19-22-10-6-4-7-11-22)30-24-15-17-31(21(2)18-24)20-23-12-8-5-9-13-23;/h4-13,21,24H,3,14-20H2,1-2H3,(H,29,32)(H2,27,28,30);1H
InChIKeySEODNZRXFPNVEK-UHFFFAOYSA-N
MW563.53 g/mol
LogP3.92
Rot. Bonds9

About N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide

N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide (PubChem CID 109457513) has the molecular formula C26H38IN5O and a molecular weight of 563.53 g/mol. Its IUPAC name is N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
PubChem CID109457513
Molecular FormulaC26H38IN5O
Molecular Weight563.53 g/mol
Exact Mass563.21
IUPAC NameN-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C26H37N5O.HI/c1-3-27-26(28-16-14-25(32)29-19-22-10-6-4-7-11-22)30-24-15-17-31(21(2)18-24)20-23-12-8-5-9-13-23;/h4-13,21,24H,3,14-20H2,1-2H3,(H,29,32)(H2,27,28,30);1H
InChIKeySEODNZRXFPNVEK-UHFFFAOYSA-N
XLogP3.92
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 109458992
tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate
CID 109459190
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109457833
N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide
CID 109457500
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide
CID 109457793
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 109458980
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109459255
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine
CID 109458700
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 109459446
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
CID 109457413
3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109457532

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide (CID 109457513) is N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NCc1ccccc1)NC1CCN(Cc2ccccc2)C(C)C1.I.
What is the InChIKey of N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide?
The InChIKey is SEODNZRXFPNVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O.HI/c1-3-27-26(28-16-14-25(32)29-19-22-10-6-4-7-11-22)30-24-15-17-31(21(2)18-24)20-23-12-8-5-9-13-23;/h4-13,21,24H,3,14-20H2,1-2H3,(H,29,32)(H2,27,28,30);1H.
What are the key properties of N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide?
N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 109457513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).