2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C22H30N4O4 — CID 111364411

IUPAC2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1cc(C/N=C(\NCC(=O)N(C)C)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H30N4O4/c1-26(2)20(27)15-25-22(23-13-16-9-7-6-8-10-16)24-14-17-11-18(28-3)21(30-5)19(12-17)29-4/h6-12H,13-15H2,1-5H3,(H2,23,24,25)
InChIKeyBGCRIQSGNHSATO-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.04
Rot. Bonds9

About 2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111364411) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111364411
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1cc(C/N=C(\NCC(=O)N(C)C)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H30N4O4/c1-26(2)20(27)15-25-22(23-13-16-9-7-6-8-10-16)24-14-17-11-18(28-3)21(30-5)19(12-17)29-4/h6-12H,13-15H2,1-5H3,(H2,23,24,25)
InChIKeyBGCRIQSGNHSATO-UHFFFAOYSA-N
XLogP2.04
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035128
N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111365173
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162426
2-[[N'-[(3-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769992
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903623
2-[[N'-benzyl-N-(3,4-dimethoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110044761
2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753726
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111777522
2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364679
2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045951
2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364637

Frequently Asked Questions

What is the IUPAC name of 2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111364411) is 2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1cc(C/N=C(\NCC(=O)N(C)C)NCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is BGCRIQSGNHSATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-26(2)20(27)15-25-22(23-13-16-9-7-6-8-10-16)24-14-17-11-18(28-3)21(30-5)19(12-17)29-4/h6-12H,13-15H2,1-5H3,(H2,23,24,25).
What are the key properties of 2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 414.51 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111364411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).