N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide

C22H36N4O2 — CID 111959557

IUPACN-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)N2CCC(OCC)CC2)cc1
InChIInChI=1S/C22H36N4O2/c1-4-7-14-24-21(27)19-10-8-18(9-11-19)17-25-22(23-5-2)26-15-12-20(13-16-26)28-6-3/h8-11,20H,4-7,12-17H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyCCWHNQXZDPYWCF-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.18
Rot. Bonds9

About N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide

N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide (PubChem CID 111959557) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide
PubChem CID111959557
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC NameN-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)N2CCC(OCC)CC2)cc1
InChIInChI=1S/C22H36N4O2/c1-4-7-14-24-21(27)19-10-8-18(9-11-19)17-25-22(23-5-2)26-15-12-20(13-16-26)28-6-3/h8-11,20H,4-7,12-17H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyCCWHNQXZDPYWCF-UHFFFAOYSA-N
XLogP3.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[2-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]benzamide
CID 111958483
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959786
methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606
4-ethoxy-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960418
N-[3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propyl]benzamide
CID 111958471
4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide
CID 111210543
N'-[2-(4-butoxyphenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111959163
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
4-ethoxy-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959876
methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252338
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
ethyl 4-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163949

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide (CID 111959557) is N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide is CCCCNC(=O)c1ccc(C/N=C(\NCC)N2CCC(OCC)CC2)cc1.
What is the InChIKey of N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is CCWHNQXZDPYWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-4-7-14-24-21(27)19-10-8-18(9-11-19)17-25-22(23-5-2)26-15-12-20(13-16-26)28-6-3/h8-11,20H,4-7,12-17H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide?
N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 388.56 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111959557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).