3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide

C23H31N5O3 — CID 111290999

IUPAC3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(OC)c1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H31N5O3/c1-24-23(26-11-10-25-22(29)18-6-4-8-20(16-18)30-2)28-14-12-27(13-15-28)19-7-5-9-21(17-19)31-3/h4-9,16-17H,10-15H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyNAVXUSFSSBNDFS-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.83
Rot. Bonds7

About 3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide

3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide (PubChem CID 111290999) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
PubChem CID111290999
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(OC)c1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H31N5O3/c1-24-23(26-11-10-25-22(29)18-6-4-8-20(16-18)30-2)28-14-12-27(13-15-28)19-7-5-9-21(17-19)31-3/h4-9,16-17H,10-15H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyNAVXUSFSSBNDFS-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-fluoro-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methylbenzamide
CID 111290371
3-methoxy-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111211698
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254557
N-[2-(methanesulfonamido)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 119131482
methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254556
N-(5-methoxypentyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290233
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111959713
N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide
CID 110961095
N-butyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111290914
3-methoxy-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 17226023
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide (CID 111290999) is 3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1cccc(OC)c1)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of 3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
The InChIKey is NAVXUSFSSBNDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-24-23(26-11-10-25-22(29)18-6-4-8-20(16-18)30-2)28-14-12-27(13-15-28)19-7-5-9-21(17-19)31-3/h4-9,16-17H,10-15H2,1-3H3,(H,24,26)(H,25,29).
What are the key properties of 3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide?
3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide has a molecular weight of 425.53 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111290999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).