cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate

C19H29N3O2 — CID 111810898

IUPACcyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
SMILESCC(C)c1cccc(N/C(N)=N/CCCC(=O)OC2CCCC2)c1
InChIInChI=1S/C19H29N3O2/c1-14(2)15-7-5-8-16(13-15)22-19(20)21-12-6-11-18(23)24-17-9-3-4-10-17/h5,7-8,13-14,17H,3-4,6,9-12H2,1-2H3,(H3,20,21,22)
InChIKeyAZUXLZKEJJQTHT-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.80
Rot. Bonds7

About cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate

cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate (PubChem CID 111810898) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate.

Molecular Properties

Compound Namecyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
PubChem CID111810898
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Namecyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
SMILESCC(C)c1cccc(N/C(N)=N/CCCC(=O)OC2CCCC2)c1
InChIInChI=1S/C19H29N3O2/c1-14(2)15-7-5-8-16(13-15)22-19(20)21-12-6-11-18(23)24-17-9-3-4-10-17/h5,7-8,13-14,17H,3-4,6,9-12H2,1-2H3,(H3,20,21,22)
InChIKeyAZUXLZKEJJQTHT-UHFFFAOYSA-N
XLogP3.80
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111025644
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
2-[3-(2-hydroxyethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110018620
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-2-cyclohexylacetamide
CID 111095582
2-[3-(oxolan-2-ylmethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111036028
2-[3-(4-methylpiperidin-1-yl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111034877
2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090870
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111101685

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate?
The IUPAC name of cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate (CID 111810898) is cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate.
What is the SMILES notation for cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate?
The canonical SMILES for cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate is CC(C)c1cccc(N/C(N)=N/CCCC(=O)OC2CCCC2)c1.
What is the InChIKey of cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate?
The InChIKey is AZUXLZKEJJQTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14(2)15-7-5-8-16(13-15)22-19(20)21-12-6-11-18(23)24-17-9-3-4-10-17/h5,7-8,13-14,17H,3-4,6,9-12H2,1-2H3,(H3,20,21,22).
What are the key properties of cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate?
cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate has a molecular weight of 331.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate is sourced from PubChem (CID 111810898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).