(E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane

C17H34N2O — CID 177231964

IUPAC(E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane
SMILESCC.CC(=O)/C=C/C1CCCN1CCCCCCCN
InChIInChI=1S/C15H28N2O.C2H6/c1-14(18)9-10-15-8-7-13-17(15)12-6-4-2-3-5-11-16;1-2/h9-10,15H,2-8,11-13,16H2,1H3;1-2H3/b10-9+;
InChIKeyXFLYLQRORPPOBM-RRABGKBLSA-N
MW282.47 g/mol
LogP3.53
Rot. Bonds9

About (E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane

(E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane (PubChem CID 177231964) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is (E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane.

Molecular Properties

Compound Name(E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane
PubChem CID177231964
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name(E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane
SMILESCC.CC(=O)/C=C/C1CCCN1CCCCCCCN
InChIInChI=1S/C15H28N2O.C2H6/c1-14(18)9-10-15-8-7-13-17(15)12-6-4-2-3-5-11-16;1-2/h9-10,15H,2-8,11-13,16H2,1H3;1-2H3/b10-9+;
InChIKeyXFLYLQRORPPOBM-RRABGKBLSA-N
XLogP3.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(2S)-1-ethylpyrrolidin-2-yl]but-3-en-2-one
CID 177231365
1-(4-aminobutyl)pyrrolidin-2-ol
CID 101255964
(E)-4-(1-cyclopropylpyrrolidin-2-yl)but-3-en-2-one
CID 177231522
(E)-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 174201618
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene
CID 177230279
1-dodecyl-2-ethenylpyrrolidine
CID 5143353
7-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)heptan-1-amine
CID 43628297
methyl 1-(5-aminopentyl)piperidine-2-carboxylate
CID 115533674
1-hexylpiperidine-2-carbaldehyde
CID 62655866
1-heptylpiperidine-2-carbaldehyde
CID 62655864
methyl 1-(3-aminopropyl)pyrrolidine-2-carboxylate
CID 15879442
7-[(E)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-enoyl]-N-(2-chlorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 177230435

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane?
The IUPAC name of (E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane (CID 177231964) is (E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane.
What is the SMILES notation for (E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane?
The canonical SMILES for (E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane is CC.CC(=O)/C=C/C1CCCN1CCCCCCCN.
What is the InChIKey of (E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane?
The InChIKey is XFLYLQRORPPOBM-RRABGKBLSA-N. The full InChI is InChI=1S/C15H28N2O.C2H6/c1-14(18)9-10-15-8-7-13-17(15)12-6-4-2-3-5-11-16;1-2/h9-10,15H,2-8,11-13,16H2,1H3;1-2H3/b10-9+;.
What are the key properties of (E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane?
(E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane has a molecular weight of 282.47 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(7-aminoheptyl)pyrrolidin-2-yl]but-3-en-2-one;ethane is sourced from PubChem (CID 177231964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).