N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide

C23H31N3O3 — CID 154875467

IUPACN-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1(c2ccccc2)CCN(C(=O)C2CCC(=O)N(CC)C2)CC1
InChIInChI=1S/C23H31N3O3/c1-3-20(27)24-17-23(19-8-6-5-7-9-19)12-14-26(15-13-23)22(29)18-10-11-21(28)25(4-2)16-18/h3,5-9,18H,1,4,10-17H2,2H3,(H,24,27)
InChIKeyXQZSNDAEYSMHAY-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.11
Rot. Bonds6

About N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide

N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide (PubChem CID 154875467) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
PubChem CID154875467
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1(c2ccccc2)CCN(C(=O)C2CCC(=O)N(CC)C2)CC1
InChIInChI=1S/C23H31N3O3/c1-3-20(27)24-17-23(19-8-6-5-7-9-19)12-14-26(15-13-23)22(29)18-10-11-21(28)25(4-2)16-18/h3,5-9,18H,1,4,10-17H2,2H3,(H,24,27)
InChIKeyXQZSNDAEYSMHAY-UHFFFAOYSA-N
XLogP2.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.11
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

N-[[1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
CID 154875609
N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
CID 154875522
(5S)-5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-(2-morpholin-4-ylethyl)piperidin-2-one
CID 29087489
1-[3-[4-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 146087913
(3S)-1-(2-morpholin-4-ylethyl)-6-oxo-N-[(1-phenylcyclohexyl)methyl]piperidine-3-carboxamide
CID 95195230
ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 42380861
N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
CID 166418852
(3S)-1-(2-methoxyethyl)-6-oxo-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
CID 26316413
1-ethyl-5-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one
CID 72865091
(5R)-1-ethyl-5-[4-(2-pyrrol-1-ylethyl)piperazine-1-carbonyl]piperidin-2-one
CID 97136809
1-cyclopropyl-5-oxo-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]pyrrolidine-3-carboxamide
CID 154875610
(5R)-5-(4-benzylpiperidine-1-carbonyl)-1-(cyclohexylmethyl)piperidin-2-one
CID 42592436

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide (CID 154875467) is N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide is C=CC(=O)NCC1(c2ccccc2)CCN(C(=O)C2CCC(=O)N(CC)C2)CC1.
What is the InChIKey of N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is XQZSNDAEYSMHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-3-20(27)24-17-23(19-8-6-5-7-9-19)12-14-26(15-13-23)22(29)18-10-11-21(28)25(4-2)16-18/h3,5-9,18H,1,4,10-17H2,2H3,(H,24,27).
What are the key properties of N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide?
N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 397.52 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-phenylpiperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 154875467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).