ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate

C11H23N3O3 — CID 111025672

IUPACethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate
SMILESCCOC(=O)CCC/N=C(\N)NC(C)COC
InChIInChI=1S/C11H23N3O3/c1-4-17-10(15)6-5-7-13-11(12)14-9(2)8-16-3/h9H,4-8H2,1-3H3,(H3,12,13,14)
InChIKeyYYQCEVVERPFCGZ-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.27
Rot. Bonds8

About ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate

ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate (PubChem CID 111025672) has the molecular formula C11H23N3O3 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate
PubChem CID111025672
Molecular FormulaC11H23N3O3
Molecular Weight245.32 g/mol
Exact Mass245.17
IUPAC Nameethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate
SMILESCCOC(=O)CCC/N=C(\N)NC(C)COC
InChIInChI=1S/C11H23N3O3/c1-4-17-10(15)6-5-7-13-11(12)14-9(2)8-16-3/h9H,4-8H2,1-3H3,(H3,12,13,14)
InChIKeyYYQCEVVERPFCGZ-UHFFFAOYSA-N
XLogP0.27
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.27
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

(2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoic acid
CID 11264433
(2S)-2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid
CID 11357038
Methyl 2-amino-1,4,5,6-tetrahydropyrimidine-6-carboxylate
CID 206959
ethyl (2S)-2-amino-4-[[amino(dimethylamino)methylidene]amino]butanoate
CID 44398778
propyl (2S)-2-amino-4-[[amino(dimethylamino)methylidene]amino]butanoate
CID 44398923
butyl (2S)-2-amino-4-[[amino(dimethylamino)methylidene]amino]butanoate
CID 44398924
ethyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 11160942
methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 11299227
butyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 11311869
propyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 11345991
4-[[Amino-(2-methoxyethylamino)methylidene]amino]butanoic acid
CID 11447026
propan-2-yl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 11737063

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate (CID 111025672) is ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate is CCOC(=O)CCC/N=C(\N)NC(C)COC.
What is the InChIKey of ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate?
The InChIKey is YYQCEVVERPFCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3/c1-4-17-10(15)6-5-7-13-11(12)14-9(2)8-16-3/h9H,4-8H2,1-3H3,(H3,12,13,14).
What are the key properties of ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate?
ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate has a molecular weight of 245.32 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate is sourced from PubChem (CID 111025672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).