N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

C20H34N4O3 — CID 111298145

IUPACN-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCC(=O)NC(C)(C)C)cc1OCC
InChIInChI=1S/C20H34N4O3/c1-8-26-16-11-10-15(12-17(16)27-9-2)14(3)23-19(21-7)22-13-18(25)24-20(4,5)6/h10-12,14H,8-9,13H2,1-7H3,(H,24,25)(H2,21,22,23)
InChIKeyNIVVGFAYOBIUTB-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.62
Rot. Bonds8

About N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111298145) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111298145
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC NameN-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCC(=O)NC(C)(C)C)cc1OCC
InChIInChI=1S/C20H34N4O3/c1-8-26-16-11-10-15(12-17(16)27-9-2)14(3)23-19(21-7)22-13-18(25)24-20(4,5)6/h10-12,14H,8-9,13H2,1-7H3,(H,24,25)(H2,21,22,23)
InChIKeyNIVVGFAYOBIUTB-UHFFFAOYSA-N
XLogP2.62
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111298094
N-tert-butyl-2-[[N-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111786645
N-tert-butyl-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111298702
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111297707
N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111363324
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111297987
3-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111298202
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111297759

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111298145) is N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is CCOc1ccc(C(C)N/C(=N/C)NCC(=O)NC(C)(C)C)cc1OCC.
What is the InChIKey of N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is NIVVGFAYOBIUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-8-26-16-11-10-15(12-17(16)27-9-2)14(3)23-19(21-7)22-13-18(25)24-20(4,5)6/h10-12,14H,8-9,13H2,1-7H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 378.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111298145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).