methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate

C14H24N2O3 — CID 167977859

IUPACmethyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)N1CCCCCC1
InChIInChI=1S/C14H24N2O3/c1-12(16-10-5-3-4-6-11-16)14(18)15-9-7-8-13(17)19-2/h7-8,12H,3-6,9-11H2,1-2H3,(H,15,18)/b8-7+
InChIKeyMRIWLOOECWEJLQ-BQYQJAHWSA-N
MW268.36 g/mol
LogP1.10
Rot. Bonds5

About methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate

methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate (PubChem CID 167977859) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate
PubChem CID167977859
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Namemethyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)N1CCCCCC1
InChIInChI=1S/C14H24N2O3/c1-12(16-10-5-3-4-6-11-16)14(18)15-9-7-8-13(17)19-2/h7-8,12H,3-6,9-11H2,1-2H3,(H,15,18)/b8-7+
InChIKeyMRIWLOOECWEJLQ-BQYQJAHWSA-N
XLogP1.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-piperidin-1-yl-N-propylpropanamide
CID 95274593
2-piperidin-1-yl-N-prop-2-ynylpropanamide
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(2R)-2-(azepan-1-yl)-N-[(2R)-2-hydroxy-3-methoxypropyl]propanamide
CID 97236810
N-(2-aminoethyl)-2-(azepan-1-yl)propanamide;dihydrochloride
CID 119382789
methyl (E)-4-(propan-2-ylamino)but-2-enoate
CID 5476619
2-(azepan-1-yl)-N-[2-(methylamino)propyl]propanamide
CID 120829070
2-(azepan-1-yl)-N-[2-(ethylamino)ethyl]propanamide;dihydrochloride
CID 119505664
methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate
CID 146076884
methyl 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-3-carboxylate
CID 78920485
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 42997740
(2R)-2-(azocan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2539196
2-(azepan-1-yl)-N-(4-hydroxy-2-methylpentyl)propanamide
CID 71984047

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate?
The IUPAC name of methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate (CID 167977859) is methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate is COC(=O)/C=C/CNC(=O)C(C)N1CCCCCC1.
What is the InChIKey of methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate?
The InChIKey is MRIWLOOECWEJLQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-12(16-10-5-3-4-6-11-16)14(18)15-9-7-8-13(17)19-2/h7-8,12H,3-6,9-11H2,1-2H3,(H,15,18)/b8-7+.
What are the key properties of methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate?
methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate has a molecular weight of 268.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate is sourced from PubChem (CID 167977859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).