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

C16H26N4O — CID 110967266

IUPACN-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(C)c1)NC(C)(C)C
InChIInChI=1S/C16H26N4O/c1-12-7-6-8-13(11-12)14(21)18-9-10-19-15(17-5)20-16(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,18,21)(H2,17,19,20)
InChIKeyGASAYAKUEBBJNA-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.69
Rot. Bonds4

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

N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide (PubChem CID 110967266) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide
PubChem CID110967266
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(C)c1)NC(C)(C)C
InChIInChI=1S/C16H26N4O/c1-12-7-6-8-13(11-12)14(21)18-9-10-19-15(17-5)20-16(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,18,21)(H2,17,19,20)
InChIKeyGASAYAKUEBBJNA-UHFFFAOYSA-N
XLogP1.69
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111606934
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411
N-[3-(tert-butylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191330
N-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111161670
N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 110966053
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
3-methyl-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111258575
N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111131865
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
N-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111394718
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111693410
N-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111575884

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide (CID 110967266) is N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide is C/N=C(/NCCNC(=O)c1cccc(C)c1)NC(C)(C)C.
What is the InChIKey of N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide?
The InChIKey is GASAYAKUEBBJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-12-7-6-8-13(11-12)14(21)18-9-10-19-15(17-5)20-16(2,3)4/h6-8,11H,9-10H2,1-5H3,(H,18,21)(H2,17,19,20).
What are the key properties of N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide?
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide has a molecular weight of 290.41 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 110967266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).