4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide

C24H33N5O3 — CID 111309130

IUPAC4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(c1ccc(OC)cc1)N1CCOCC1
InChIInChI=1S/C24H33N5O3/c1-25-23(30)20-6-4-18(5-7-20)16-27-24(26-2)28-17-22(29-12-14-32-15-13-29)19-8-10-21(31-3)11-9-19/h4-11,22H,12-17H2,1-3H3,(H,25,30)(H2,26,27,28)
InChIKeyGUNGSCAZWGGSOM-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.79
Rot. Bonds8

About 4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide

4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 111309130) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID111309130
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(c1ccc(OC)cc1)N1CCOCC1
InChIInChI=1S/C24H33N5O3/c1-25-23(30)20-6-4-18(5-7-20)16-27-24(26-2)28-17-22(29-12-14-32-15-13-29)19-8-10-21(31-3)11-9-19/h4-11,22H,12-17H2,1-3H3,(H,25,30)(H2,26,27,28)
InChIKeyGUNGSCAZWGGSOM-UHFFFAOYSA-N
XLogP1.79
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111308630
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183192
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111202050
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111309280
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111309544
4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111308742
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183268
1-[(2-ethylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111636734
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111312007
methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111310051
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111181346

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 111309130) is 4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is C/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(c1ccc(OC)cc1)N1CCOCC1.
What is the InChIKey of 4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is GUNGSCAZWGGSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-25-23(30)20-6-4-18(5-7-20)16-27-24(26-2)28-17-22(29-12-14-32-15-13-29)19-8-10-21(31-3)11-9-19/h4-11,22H,12-17H2,1-3H3,(H,25,30)(H2,26,27,28).
What are the key properties of 4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 439.56 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111309130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).