acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone

C22H46N4O2 — CID 143531866

IUPACacetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone
SMILESC/C=N\OCCCC.C1CCCC1.CC.CC#N.CNCC(=O)N1CCCC1
InChIInChI=1S/C7H14N2O.C6H13NO.C5H10.C2H3N.C2H6/c1-8-6-7(10)9-4-2-3-5-9;1-3-5-6-8-7-4-2;1-2-4-5-3-1;1-2-3;1-2/h8H,2-6H2,1H3;4H,3,5-6H2,1-2H3;1-5H2;1H3;1-2H3/b;7-4-;;;
InChIKeyHKTJAZAQPDKGTC-UHZZYQCBSA-N
MW398.64 g/mol
LogP5.14
Rot. Bonds6

About acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone

acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone (PubChem CID 143531866) has the molecular formula C22H46N4O2 and a molecular weight of 398.64 g/mol. Its IUPAC name is acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Nameacetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone
PubChem CID143531866
Molecular FormulaC22H46N4O2
Molecular Weight398.64 g/mol
Exact Mass398.36
IUPAC Nameacetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone
SMILESC/C=N\OCCCC.C1CCCC1.CC.CC#N.CNCC(=O)N1CCCC1
InChIInChI=1S/C7H14N2O.C6H13NO.C5H10.C2H3N.C2H6/c1-8-6-7(10)9-4-2-3-5-9;1-3-5-6-8-7-4-2;1-2-4-5-3-1;1-2-3;1-2/h8H,2-6H2,1H3;4H,3,5-6H2,1-2H3;1-5H2;1H3;1-2H3/b;7-4-;;;
InChIKeyHKTJAZAQPDKGTC-UHZZYQCBSA-N
XLogP5.14
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;formic acid;2-(methylamino)-1-pyrrolidin-1-ylethanone;propane
CID 144680009
N-[2-(azepan-1-yl)-2-oxoethyl]pentanamide
CID 112995931
formaldehyde;methane;2-(methylamino)-1-pyrrolidin-1-ylethanone;methyl formate;propane
CID 145420616
1-piperidin-1-ylnonane-1,3-dione
CID 134893639
N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide
CID 112995972
2-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 59542495
N-butyl-2-[(2-oxo-2-piperidin-1-ylethyl)amino]acetamide
CID 112685302
1-(azepan-1-yl)-2-(heptan-2-ylamino)ethanone
CID 60688159
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
1-(azepan-1-yl)-2-(2-methylpentan-2-ylamino)ethanone
CID 113229337
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone (CID 143531866) is acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone is C/C=N\OCCCC.C1CCCC1.CC.CC#N.CNCC(=O)N1CCCC1.
What is the InChIKey of acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone?
The InChIKey is HKTJAZAQPDKGTC-UHZZYQCBSA-N. The full InChI is InChI=1S/C7H14N2O.C6H13NO.C5H10.C2H3N.C2H6/c1-8-6-7(10)9-4-2-3-5-9;1-3-5-6-8-7-4-2;1-2-4-5-3-1;1-2-3;1-2/h8H,2-6H2,1H3;4H,3,5-6H2,1-2H3;1-5H2;1H3;1-2H3/b;7-4-;;;.
What are the key properties of acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone?
acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone has a molecular weight of 398.64 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(Z)-N-butoxyethanimine;cyclopentane;ethane;2-(methylamino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 143531866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).