2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C22H38N4O3 — CID 110046089

IUPAC2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\Cc1ccc(C)cc1OC(C)CC)NCC(=O)N(C)C
InChIInChI=1S/C22H38N4O3/c1-7-18(4)29-20-14-17(3)10-11-19(20)15-24-22(23-12-9-13-28-8-2)25-16-21(27)26(5)6/h10-11,14,18H,7-9,12-13,15-16H2,1-6H3,(H2,23,24,25)
InChIKeyJMZBUUYWNDKXHV-UHFFFAOYSA-N
MW406.57 g/mol
LogP2.72
Rot. Bonds12

About 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110046089) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110046089
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\Cc1ccc(C)cc1OC(C)CC)NCC(=O)N(C)C
InChIInChI=1S/C22H38N4O3/c1-7-18(4)29-20-14-17(3)10-11-19(20)15-24-22(23-12-9-13-28-8-2)25-16-21(27)26(5)6/h10-11,14,18H,7-9,12-13,15-16H2,1-6H3,(H2,23,24,25)
InChIKeyJMZBUUYWNDKXHV-UHFFFAOYSA-N
XLogP2.72
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046088
2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110046087
2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046098
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364859
2-[[N-(3-ethoxypropyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365487
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045371
2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044988
2-[[N-butan-2-yl-N'-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033431
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111201751
2-[[N-(3-ethoxypropyl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111232273
2-[[N-(3-ethoxypropyl)-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111591727
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'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110046089) is 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\Cc1ccc(C)cc1OC(C)CC)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is JMZBUUYWNDKXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-7-18(4)29-20-14-17(3)10-11-19(20)15-24-22(23-12-9-13-28-8-2)25-16-21(27)26(5)6/h10-11,14,18H,7-9,12-13,15-16H2,1-6H3,(H2,23,24,25).
What are the key properties of 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 406.57 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-butan-2-yloxy-4-methylphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110046089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).