2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide

C18H28N4O2 — CID 110965752

IUPAC2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NC(C)(C)C
InChIInChI=1S/C18H28N4O2/c1-18(2,3)22-17(19-4)20-11-13-6-5-7-15(10-13)24-12-16(23)21-14-8-9-14/h5-7,10,14H,8-9,11-12H2,1-4H3,(H,21,23)(H2,19,20,22)
InChIKeyPUKTUUCHLGDDPA-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.81
Rot. Bonds6

About 2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide

2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide (PubChem CID 110965752) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
PubChem CID110965752
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NC(C)(C)C
InChIInChI=1S/C18H28N4O2/c1-18(2,3)22-17(19-4)20-11-13-6-5-7-15(10-13)24-12-16(23)21-14-8-9-14/h5-7,10,14H,8-9,11-12H2,1-4H3,(H,21,23)(H2,19,20,22)
InChIKeyPUKTUUCHLGDDPA-UHFFFAOYSA-N
XLogP1.81
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.81
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'}

Analyze 2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide 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-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
N-cyclopropyl-2-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111605480
N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 110969366
2-[3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111947238
N-cyclopropyl-2-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111320043
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111276479
N-cyclopropyl-2-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111173727
N-cyclopropyl-2-[3-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111171226
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111856724
N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111172764
2-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111883251
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111686112

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide?
The IUPAC name of 2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide (CID 110965752) is 2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide?
The canonical SMILES for 2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide is C/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NC(C)(C)C.
What is the InChIKey of 2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide?
The InChIKey is PUKTUUCHLGDDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-18(2,3)22-17(19-4)20-11-13-6-5-7-15(10-13)24-12-16(23)21-14-8-9-14/h5-7,10,14H,8-9,11-12H2,1-4H3,(H,21,23)(H2,19,20,22).
What are the key properties of 2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide?
2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide has a molecular weight of 332.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide is sourced from PubChem (CID 110965752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).