methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate

C24H40N4O4 — CID 111866964

IUPACmethyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
SMILESCOC(=O)CCCCCCN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C24H40N4O4/c1-18(2)32-20-14-12-19(13-15-20)27-23(26-17-21(29)28-24(3,4)5)25-16-10-8-7-9-11-22(30)31-6/h12-15,18H,7-11,16-17H2,1-6H3,(H,28,29)(H2,25,26,27)
InChIKeyKPYBJUZUASGUAI-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.87
Rot. Bonds12

About methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate

methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate (PubChem CID 111866964) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
PubChem CID111866964
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Namemethyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
SMILESCOC(=O)CCCCCCN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C24H40N4O4/c1-18(2)32-20-14-12-19(13-15-20)27-23(26-17-21(29)28-24(3,4)5)25-16-10-8-7-9-11-22(30)31-6/h12-15,18H,7-11,16-17H2,1-6H3,(H,28,29)(H2,25,26,27)
InChIKeyKPYBJUZUASGUAI-UHFFFAOYSA-N
XLogP3.87
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate with MolForge

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Related Compounds

N-tert-butyl-2-[[(3-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539
N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111867051
N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866901
N-tert-butyl-2-[[[(3-methylthiophen-2-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866726
N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866846
N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866939
N-tert-butyl-2-[[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866824
N-tert-butyl-2-[[[2-[cyclopropyl(methyl)amino]propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866899
N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111867094
N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866817
N-tert-butyl-2-[[(2-morpholin-4-ylpropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111860289
N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111866999

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate (CID 111866964) is methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate is COC(=O)CCCCCCN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate?
The InChIKey is KPYBJUZUASGUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4/c1-18(2)32-20-14-12-19(13-15-20)27-23(26-17-21(29)28-24(3,4)5)25-16-10-8-7-9-11-22(30)31-6/h12-15,18H,7-11,16-17H2,1-6H3,(H,28,29)(H2,25,26,27).
What are the key properties of methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate?
methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate has a molecular weight of 448.61 g/mol, XLogP of 3.87, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111866964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).