3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

C20H26N4O4 — CID 111377989

IUPAC3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H26N4O4/c1-22-20(23-11-13-6-5-7-15(8-13)19(21)25)24-12-14-9-16(26-2)18(28-4)17(10-14)27-3/h5-10H,11-12H2,1-4H3,(H2,21,25)(H2,22,23,24)
InChIKeyDTMMJNQZSUJDMZ-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.68
Rot. Bonds8

About 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111377989) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111377989
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H26N4O4/c1-22-20(23-11-13-6-5-7-15(8-13)19(21)25)24-12-14-9-16(26-2)18(28-4)17(10-14)27-3/h5-10H,11-12H2,1-4H3,(H2,21,25)(H2,22,23,24)
InChIKeyDTMMJNQZSUJDMZ-UHFFFAOYSA-N
XLogP1.68
TPSA107.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.68
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

3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111217405
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111377462
N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111376120
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111377235
N-methyl-3-[2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632915
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377990
3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410888
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377092
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111874013
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111357348

Frequently Asked Questions

What is the IUPAC name of 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111377989) is 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1cccc(C(N)=O)c1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is DTMMJNQZSUJDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-22-20(23-11-13-6-5-7-15(8-13)19(21)25)24-12-14-9-16(26-2)18(28-4)17(10-14)27-3/h5-10H,11-12H2,1-4H3,(H2,21,25)(H2,22,23,24).
What are the key properties of 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 386.45 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111377989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).