3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide

C25H34N4O2 — CID 109426222

IUPAC3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)N2CCC(Oc3ccccc3)CC2)c1
InChIInChI=1S/C25H34N4O2/c1-3-15-27-24(30)21-10-8-9-20(18-21)19-28-25(26-4-2)29-16-13-23(14-17-29)31-22-11-6-5-7-12-22/h5-12,18,23H,3-4,13-17,19H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyCYACONGGOJYTEA-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.84
Rot. Bonds8

About 3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide

3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 109426222) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
PubChem CID109426222
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)N2CCC(Oc3ccccc3)CC2)c1
InChIInChI=1S/C25H34N4O2/c1-3-15-27-24(30)21-10-8-9-20(18-21)19-28-25(26-4-2)29-16-13-23(14-17-29)31-22-11-6-5-7-12-22/h5-12,18,23H,3-4,13-17,19H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyCYACONGGOJYTEA-UHFFFAOYSA-N
XLogP3.84
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 111212019
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109428176
3-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-propylbenzamide
CID 111526010
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537
methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide
CID 109425761
N,N-diethyl-4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 109428253
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111133162
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775
N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111550813
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109427883
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427545

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide (CID 109426222) is 3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(\NCC)N2CCC(Oc3ccccc3)CC2)c1.
What is the InChIKey of 3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is CYACONGGOJYTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-3-15-27-24(30)21-10-8-9-20(18-21)19-28-25(26-4-2)29-16-13-23(14-17-29)31-22-11-6-5-7-12-22/h5-12,18,23H,3-4,13-17,19H2,1-2H3,(H,26,28)(H,27,30).
What are the key properties of 3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide?
3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 422.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 109426222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).