N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide

C22H32N4O2 — CID 109404107

IUPACN-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C22H32N4O2/c1-23-20(27)16-7-5-6-15(14-16)8-12-25-21(24-2)26-18-17-9-13-28-19(17)22(18)10-3-4-11-22/h5-7,14,17-19H,3-4,8-13H2,1-2H3,(H,23,27)(H2,24,25,26)
InChIKeyKCGLJCRDFVYPIO-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.10
Rot. Bonds5

About N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide

N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide (PubChem CID 109404107) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide
PubChem CID109404107
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC NameN-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C22H32N4O2/c1-23-20(27)16-7-5-6-15(14-16)8-12-25-21(24-2)26-18-17-9-13-28-19(17)22(18)10-3-4-11-22/h5-7,14,17-19H,3-4,8-13H2,1-2H3,(H,23,27)(H2,24,25,26)
InChIKeyKCGLJCRDFVYPIO-UHFFFAOYSA-N
XLogP2.10
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.10
H-Bond Donors ≤ 53
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401642
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403825
1-[2-(furan-2-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402691
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111771281
1-[(3-chlorophenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401409
2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 109401975
2-methyl-1-(2-phenylmethoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393777
3-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111772397
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396739
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109404053
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401258
3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631775

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide?
The IUPAC name of N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide (CID 109404107) is N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide?
The canonical SMILES for N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NC1C2CCOC2C12CCCC2.
What is the InChIKey of N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide?
The InChIKey is KCGLJCRDFVYPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-23-20(27)16-7-5-6-15(14-16)8-12-25-21(24-2)26-18-17-9-13-28-19(17)22(18)10-3-4-11-22/h5-7,14,17-19H,3-4,8-13H2,1-2H3,(H,23,27)(H2,24,25,26).
What are the key properties of N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide?
N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide has a molecular weight of 384.52 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide is sourced from PubChem (CID 109404107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).