1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide

C21H26ClN3O3 — CID 2999731

IUPAC1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide
SMILESCN(C)C(CNC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccco1
InChIInChI=1S/C21H26ClN3O3/c1-24(2)18(19-6-4-12-28-19)13-23-20(26)16-5-3-11-25(14-16)21(27)15-7-9-17(22)10-8-15/h4,6-10,12,16,18H,3,5,11,13-14H2,1-2H3,(H,23,26)
InChIKeyJMMDTGNTPCFMCW-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.20
Rot. Bonds6

About 1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide

1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide (PubChem CID 2999731) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide
PubChem CID2999731
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide
SMILESCN(C)C(CNC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccco1
InChIInChI=1S/C21H26ClN3O3/c1-24(2)18(19-6-4-12-28-19)13-23-20(26)16-5-3-11-25(14-16)21(27)15-7-9-17(22)10-8-15/h4,6-10,12,16,18H,3,5,11,13-14H2,1-2H3,(H,23,26)
InChIKeyJMMDTGNTPCFMCW-UHFFFAOYSA-N
XLogP3.20
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-Chlorophenyl)-2-furoyl]piperazine
CID 24857857
5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
CID 44182306
1-[(2,4-dichlorophenyl)methyl]-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)-N-(furan-2-ylmethyl)piperazine-2-carboxamide
CID 168273403
(2S)-1-[(2,4-dichlorophenyl)methyl]-4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)-N-(furan-2-ylmethyl)piperazine-2-carboxamide
CID 168280065
N-[2-[(2-chlorobenzoyl)amino]ethyl]furan-2-carboxamide
CID 2206515
2-chloro-N-(2-(dimethylamino)-2-(furan-2-yl)ethyl)-6-fluorobenzamide
CID 4879644
3-cyano-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 4884702
N-[2-(4-chlorophenyl)-1-(1-piperidinylcarbonyl)vinyl]-2-furamide
CID 5766751
N-[(4-chlorophenyl)methyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 6463437
N-[(2-chlorophenyl)methyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 6464004
N-(2-(dimethylamino)-2-(furan-2-yl)ethyl)-4-(trifluoromethyl)benzamide
CID 16394140
N-[2-(furan-2-yl)-2-(morpholin-4-yl)ethyl]-4-methylbenzamide
CID 16453204

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide (CID 2999731) is 1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide is CN(C)C(CNC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1ccco1.
What is the InChIKey of 1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is JMMDTGNTPCFMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-24(2)18(19-6-4-12-28-19)13-23-20(26)16-5-3-11-25(14-16)21(27)15-7-9-17(22)10-8-15/h4,6-10,12,16,18H,3,5,11,13-14H2,1-2H3,(H,23,26).
What are the key properties of 1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide?
1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 2999731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).