N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

C17H28N4O2 — CID 111384912

IUPACN-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1cccc(OC)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C17H28N4O2/c1-17(2,3)21-15(22)12-20-16(18-4)19-10-9-13-7-6-8-14(11-13)23-5/h6-8,11H,9-10,12H2,1-5H3,(H,21,22)(H2,18,19,20)
InChIKeyJKMAATKBPSLDLT-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.32
Rot. Bonds6

About N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111384912) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111384912
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1cccc(OC)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C17H28N4O2/c1-17(2,3)21-15(22)12-20-16(18-4)19-10-9-13-7-6-8-14(11-13)23-5/h6-8,11H,9-10,12H2,1-5H3,(H,21,22)(H2,18,19,20)
InChIKeyJKMAATKBPSLDLT-UHFFFAOYSA-N
XLogP1.32
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-methyl-N-[2-(2,4,6-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111839503
N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382733
N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111649380
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111229007
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979499
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111410613
1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111636111
N-tert-butyl-2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385624
methyl N-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]carbamate
CID 47308059
N-benzyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111250667

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111384912) is N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(/NCCc1cccc(OC)c1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is JKMAATKBPSLDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,3)21-15(22)12-20-16(18-4)19-10-9-13-7-6-8-14(11-13)23-5/h6-8,11H,9-10,12H2,1-5H3,(H,21,22)(H2,18,19,20).
What are the key properties of N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 320.44 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).