(Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one

C15H26N2O — CID 19422696

IUPAC(Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
SMILESC/C(=C/C(=O)C1CCCN1C)NC1CCCCC1
InChIInChI=1S/C15H26N2O/c1-12(16-13-7-4-3-5-8-13)11-15(18)14-9-6-10-17(14)2/h11,13-14,16H,3-10H2,1-2H3/b12-11-
InChIKeyYFPQSMVLWGQVPA-QXMHVHEDSA-N
MW250.39 g/mol
LogP2.48
Rot. Bonds4

About (Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one

(Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one (PubChem CID 19422696) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is (Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
PubChem CID19422696
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name(Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
SMILESC/C(=C/C(=O)C1CCCN1C)NC1CCCCC1
InChIInChI=1S/C15H26N2O/c1-12(16-13-7-4-3-5-8-13)11-15(18)14-9-6-10-17(14)2/h11,13-14,16H,3-10H2,1-2H3/b12-11-
InChIKeyYFPQSMVLWGQVPA-QXMHVHEDSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Cyclohexylamino)cyclohex-2-en-1-one
CID 319576
3-(Ethylamino)cyclohex-2-en-1-one
CID 2751402
3-Isopropylaminocyclohex-2-enone
CID 21625915
3-(Butylamino)cyclohex-2-EN-1-one
CID 14396537
2-(Cyclohexylamino)cyclopent-2-en-1-one
CID 86168964
(S)-3-Amino-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
CID 10702266
2-(dimethylamino)-4-oxo-4-[(2S)-pyrrolidin-2-yl]but-2-enamide
CID 57244107
(Z)-3-(methylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
CID 59756812
3-(Cyclohexylamino)-1-(1-methyl-5-pyrrolidinyl)-2-butene-1-one
CID 67734469
3-(Cyclopentylamino)cyclohex-2-en-1-one
CID 67828719
3-(2-Ethylpyrrolidin-1-yl)cyclohex-2-en-1-one
CID 67953819
3-amino-1-[(2S)-1-methylpyrrolidin-2-yl]but-2-en-1-one
CID 70196111

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The IUPAC name of (Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one (CID 19422696) is (Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The canonical SMILES for (Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one is C/C(=C/C(=O)C1CCCN1C)NC1CCCCC1.
What is the InChIKey of (Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The InChIKey is YFPQSMVLWGQVPA-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H26N2O/c1-12(16-13-7-4-3-5-8-13)11-15(18)14-9-6-10-17(14)2/h11,13-14,16H,3-10H2,1-2H3/b12-11-.
What are the key properties of (Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
(Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one has a molecular weight of 250.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one is sourced from PubChem (CID 19422696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).