2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C21H36N4O2 — CID 110033431

IUPAC2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/Cc1ccc(C)cc1OC(C)(C)C)NCC(=O)N(C)C
InChIInChI=1S/C21H36N4O2/c1-9-16(3)24-20(23-14-19(26)25(7)8)22-13-17-11-10-15(2)12-18(17)27-21(4,5)6/h10-12,16H,9,13-14H2,1-8H3,(H2,22,23,24)
InChIKeyPMNGBBOQOPUEAI-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.09
Rot. Bonds7

About 2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110033431) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110033431
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N/Cc1ccc(C)cc1OC(C)(C)C)NCC(=O)N(C)C
InChIInChI=1S/C21H36N4O2/c1-9-16(3)24-20(23-14-19(26)25(7)8)22-13-17-11-10-15(2)12-18(17)27-21(4,5)6/h10-12,16H,9,13-14H2,1-8H3,(H2,22,23,24)
InChIKeyPMNGBBOQOPUEAI-UHFFFAOYSA-N
XLogP3.09
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
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

2-[[N-butan-2-yl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545029
2-[[N-butan-2-yl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545389
2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110048156
2-[[N-butan-2-yl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545082
2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110046087
2-[[N-butan-2-yl-N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545078
2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110046089
2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045993
2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046088
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046474
2-[[N-butan-2-yl-N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045947
N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
CID 110045190

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110033431) is 2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N/Cc1ccc(C)cc1OC(C)(C)C)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is PMNGBBOQOPUEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-9-16(3)24-20(23-14-19(26)25(7)8)22-13-17-11-10-15(2)12-18(17)27-21(4,5)6/h10-12,16H,9,13-14H2,1-8H3,(H2,22,23,24).
What are the key properties of 2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 376.55 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).