3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C18H22N4O2 — CID 111217405

IUPAC3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(N)=O)c1)NCc1ccccc1OC
InChIInChI=1S/C18H22N4O2/c1-20-18(22-12-15-7-3-4-9-16(15)24-2)21-11-13-6-5-8-14(10-13)17(19)23/h3-10H,11-12H2,1-2H3,(H2,19,23)(H2,20,21,22)
InChIKeyHZXRHPJCNAWMPB-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.66
Rot. Bonds6

About 3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111217405) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111217405
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(N)=O)c1)NCc1ccccc1OC
InChIInChI=1S/C18H22N4O2/c1-20-18(22-12-15-7-3-4-9-16(15)24-2)21-11-13-6-5-8-14(10-13)17(19)23/h3-10H,11-12H2,1-2H3,(H2,19,23)(H2,20,21,22)
InChIKeyHZXRHPJCNAWMPB-UHFFFAOYSA-N
XLogP1.66
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.66
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

3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111865562
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111865561
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111377989
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111218012
N-[2-(dimethylamino)ethyl]-3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111217122
1-[(2-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216424
1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218257
N-[3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111216112
3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111357348
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410888
N-butan-2-yl-3-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111338801

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111217405) is 3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1cccc(C(N)=O)c1)NCc1ccccc1OC.
What is the InChIKey of 3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is HZXRHPJCNAWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-20-18(22-12-15-7-3-4-9-16(15)24-2)21-11-13-6-5-8-14(10-13)17(19)23/h3-10H,11-12H2,1-2H3,(H2,19,23)(H2,20,21,22).
What are the key properties of 3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 326.40 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111217405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).