3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide

C21H26N4O3 — CID 10362488

IUPAC3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide
SMILESCOc1ccccc1C/N=C(\N)Nc1ccc(C(N)=O)cc1OCC1CCC1
InChIInChI=1S/C21H26N4O3/c1-27-18-8-3-2-7-16(18)12-24-21(23)25-17-10-9-15(20(22)26)11-19(17)28-13-14-5-4-6-14/h2-3,7-11,14H,4-6,12-13H2,1H3,(H2,22,26)(H3,23,24,25)
InChIKeyYAAOHBWGHAITBQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.90
Rot. Bonds8

About 3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide

3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide (PubChem CID 10362488) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide.

Molecular Properties

Compound Name3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide
PubChem CID10362488
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide
SMILESCOc1ccccc1C/N=C(\N)Nc1ccc(C(N)=O)cc1OCC1CCC1
InChIInChI=1S/C21H26N4O3/c1-27-18-8-3-2-7-16(18)12-24-21(23)25-17-10-9-15(20(22)26)11-19(17)28-13-14-5-4-6-14/h2-3,7-11,14H,4-6,12-13H2,1H3,(H2,22,26)(H3,23,24,25)
InChIKeyYAAOHBWGHAITBQ-UHFFFAOYSA-N
XLogP2.90
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111812929
2-[(2-cyclobutyloxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816431
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
2-[(2-methoxyphenyl)methyl]-1-pyrimidin-2-ylguanidine
CID 67531074
2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119120999
1-(2-methoxyphenyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046321
3-amino-4-[(2-methoxyphenyl)methylamino]benzamide
CID 43448336
4-amino-3-(cycloheptylmethoxy)benzamide
CID 114247963
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111812934
1-isoquinolin-3-yl-2-[(2-methoxyphenyl)methyl]guanidine
CID 67531748
ethyl 4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812908
4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide
CID 67215316

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide?
The IUPAC name of 3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide (CID 10362488) is 3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide.
What is the SMILES notation for 3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide?
The canonical SMILES for 3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide is COc1ccccc1C/N=C(\N)Nc1ccc(C(N)=O)cc1OCC1CCC1.
What is the InChIKey of 3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide?
The InChIKey is YAAOHBWGHAITBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-27-18-8-3-2-7-16(18)12-24-21(23)25-17-10-9-15(20(22)26)11-19(17)28-13-14-5-4-6-14/h2-3,7-11,14H,4-6,12-13H2,1H3,(H2,22,26)(H3,23,24,25).
What are the key properties of 3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide?
3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide has a molecular weight of 382.46 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide is sourced from PubChem (CID 10362488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).