2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide

C20H27IN4O4 — CID 111377267

IUPAC2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C20H26N4O4.HI/c1-21-20(23-13-18(25)24-15-8-6-5-7-9-15)22-12-14-10-16(26-2)19(28-4)17(11-14)27-3;/h5-11H,12-13H2,1-4H3,(H,24,25)(H2,21,22,23);1H
InChIKeyGXZVLGLNUOSFBL-UHFFFAOYSA-N
MW514.36 g/mol
LogP2.63
Rot. Bonds8

About 2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide

2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111377267) has the molecular formula C20H27IN4O4 and a molecular weight of 514.36 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
PubChem CID111377267
Molecular FormulaC20H27IN4O4
Molecular Weight514.36 g/mol
Exact Mass514.11
IUPAC Name2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C20H26N4O4.HI/c1-21-20(23-13-18(25)24-15-8-6-5-7-9-15)22-12-14-10-16(26-2)19(28-4)17(11-14)27-3;/h5-11H,12-13H2,1-4H3,(H,24,25)(H2,21,22,23);1H
InChIKeyGXZVLGLNUOSFBL-UHFFFAOYSA-N
XLogP2.63
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.36
LogP ≤ 52.63
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-anilino-2-oxoethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55836388
methyl N-[4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111376149
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111876178
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111938995
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110953235
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111377989
2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111340087
2-methyl-1-(2-phenylsulfanylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111496215
N,N-dimethyl-4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111377918

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide (CID 111377267) is 2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccccc1)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is GXZVLGLNUOSFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4.HI/c1-21-20(23-13-18(25)24-15-8-6-5-7-9-15)22-12-14-10-16(26-2)19(28-4)17(11-14)27-3;/h5-11H,12-13H2,1-4H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 514.36 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 111377267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).