(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C17H31N3O — CID 129306627

IUPAC(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(CNC2CCCCC2)C1
InChIInChI=1S/C17H31N3O/c1-19(2)11-6-9-17(21)20-12-10-15(14-20)13-18-16-7-4-3-5-8-16/h6,9,15-16,18H,3-5,7-8,10-14H2,1-2H3/b9-6+
InChIKeyBNMXDNDQUMPQLM-RMKNXTFCSA-N
MW293.45 g/mol
LogP1.88
Rot. Bonds6

About (E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 129306627) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is (E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID129306627
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(CNC2CCCCC2)C1
InChIInChI=1S/C17H31N3O/c1-19(2)11-6-9-17(21)20-12-10-15(14-20)13-18-16-7-4-3-5-8-16/h6,9,15-16,18H,3-5,7-8,10-14H2,1-2H3/b9-6+
InChIKeyBNMXDNDQUMPQLM-RMKNXTFCSA-N
XLogP1.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.88
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

1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491070
1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
CID 166115709
tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
CID 178120021
(E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one
CID 129306632
1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile
CID 138042751
lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
CID 142547771
N-[(1-methylpyrrolidin-3-yl)methyl]cyclopentanamine
CID 60856905
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 139479032
1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 171147165
(5aS,9aR)-7-[4-(dimethylamino)but-2-enoyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 171147164
1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide
CID 145151033
4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 118038716

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 129306627) is (E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC(CNC2CCCCC2)C1.
What is the InChIKey of (E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is BNMXDNDQUMPQLM-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H31N3O/c1-19(2)11-6-9-17(21)20-12-10-15(14-20)13-18-16-7-4-3-5-8-16/h6,9,15-16,18H,3-5,7-8,10-14H2,1-2H3/b9-6+.
What are the key properties of (E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 293.45 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 129306627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).