N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide

C23H31N5O2 — CID 110961095

IUPACN-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1cccc(OC)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N5O2/c1-3-24-23(28-16-14-27(15-17-28)20-9-5-4-6-10-20)26-13-12-25-22(29)19-8-7-11-21(18-19)30-2/h4-11,18H,3,12-17H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyMLFFAXUKLUWQJY-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.21
Rot. Bonds7

About N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide

N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide (PubChem CID 110961095) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide
PubChem CID110961095
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1cccc(OC)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N5O2/c1-3-24-23(28-16-14-27(15-17-28)20-9-5-4-6-10-20)26-13-12-25-22(29)19-8-7-11-21(18-19)30-2/h4-11,18H,3,12-17H2,1-2H3,(H,24,26)(H,25,29)
InChIKeyMLFFAXUKLUWQJY-UHFFFAOYSA-N
XLogP2.21
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide
CID 111132767
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111290194
3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111290999
3-methoxy-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 17226023
N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109442346
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290229
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290433
N-ethyl-4-(3-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111290767
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109428176
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide
CID 111133417
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide (CID 110961095) is N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide is CCN/C(=N\CCNC(=O)c1cccc(OC)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide?
The InChIKey is MLFFAXUKLUWQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-3-24-23(28-16-14-27(15-17-28)20-9-5-4-6-10-20)26-13-12-25-22(29)19-8-7-11-21(18-19)30-2/h4-11,18H,3,12-17H2,1-2H3,(H,24,26)(H,25,29).
What are the key properties of N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide?
N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide has a molecular weight of 409.53 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 110961095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).