N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide

C19H32N4O4 — CID 111384699

IUPACN-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H32N4O4/c1-19(2,3)23-15(24)12-22-18(20-4)21-11-10-13-8-9-14(25-5)17(27-7)16(13)26-6/h8-9H,10-12H2,1-7H3,(H,23,24)(H2,20,21,22)
InChIKeyICLAVLFCGWUWFY-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.33
Rot. Bonds8

About N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide (PubChem CID 111384699) has the molecular formula C19H32N4O4 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
PubChem CID111384699
Molecular FormulaC19H32N4O4
Molecular Weight380.49 g/mol
Exact Mass380.24
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC(=O)NC(C)(C)C
InChIInChI=1S/C19H32N4O4/c1-19(2,3)23-15(24)12-22-18(20-4)21-11-10-13-8-9-14(25-5)17(27-7)16(13)26-6/h8-9H,10-12H2,1-7H3,(H,23,24)(H2,20,21,22)
InChIKeyICLAVLFCGWUWFY-UHFFFAOYSA-N
XLogP1.33
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.33
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

N-tert-butyl-2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385624
N-tert-butyl-2-[[N'-methyl-N-[2-(2,4,6-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111839503
N-tert-butyl-2-[[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385307
N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383661
2-methyl-1-(3-methylbutyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110977133
2-methyl-1-(2-methylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111180367
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111610257
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111882700
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111196482
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
N-tert-butyl-2-[[N-[2-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111786642
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111000459

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide (CID 111384699) is N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide is C/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide?
The InChIKey is ICLAVLFCGWUWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4/c1-19(2,3)23-15(24)12-22-18(20-4)21-11-10-13-8-9-14(25-5)17(27-7)16(13)26-6/h8-9H,10-12H2,1-7H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide has a molecular weight of 380.49 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).