(E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide

C12H22N2O — CID 110459707

IUPAC(E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide
SMILESC/C=C/C(=O)NCCCCN1CCCC1
InChIInChI=1S/C12H22N2O/c1-2-7-12(15)13-8-3-4-9-14-10-5-6-11-14/h2,7H,3-6,8-11H2,1H3,(H,13,15)/b7-2+
InChIKeyLIYGBBQSGIGUAC-FARCUNLSSA-N
MW210.32 g/mol
LogP1.55
Rot. Bonds6

About (E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide

(E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide (PubChem CID 110459707) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide
PubChem CID110459707
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide
SMILESC/C=C/C(=O)NCCCCN1CCCC1
InChIInChI=1S/C12H22N2O/c1-2-7-12(15)13-8-3-4-9-14-10-5-6-11-14/h2,7H,3-6,8-11H2,1H3,(H,13,15)/b7-2+
InChIKeyLIYGBBQSGIGUAC-FARCUNLSSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid
CID 82036763
N-[2-(4-methylpiperazin-1-yl)ethyl]but-2-enamide
CID 112724016
N-[5-(azepan-1-yl)pentyl]acetamide
CID 110441166
N-[5-(methylamino)pentyl]but-2-enamide
CID 91428426
methyl N-(4-piperidin-1-ylbutyl)carbamate
CID 97356284
(E)-3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)prop-2-enamide
CID 110440064
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
N-[5-(azepan-1-yl)pentyl]-2-methylpropanamide
CID 110441883
4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61241160
(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid
CID 94229293
N-[2-(4-pyrrolidin-1-ylbutylcarbamoylamino)ethyl]acetamide
CID 47239682
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide?
The IUPAC name of (E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide (CID 110459707) is (E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide.
What is the SMILES notation for (E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide?
The canonical SMILES for (E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide is C/C=C/C(=O)NCCCCN1CCCC1.
What is the InChIKey of (E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide?
The InChIKey is LIYGBBQSGIGUAC-FARCUNLSSA-N. The full InChI is InChI=1S/C12H22N2O/c1-2-7-12(15)13-8-3-4-9-14-10-5-6-11-14/h2,7H,3-6,8-11H2,1H3,(H,13,15)/b7-2+.
What are the key properties of (E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide?
(E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide has a molecular weight of 210.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide is sourced from PubChem (CID 110459707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).