N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide

C19H20ClN3O5 — CID 42938378

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C1CCCN(C(=O)c2ccco2)C1
InChIInChI=1S/C19H20ClN3O5/c1-21(11-14-10-15(23(26)27)6-7-16(14)20)18(24)13-4-2-8-22(12-13)19(25)17-5-3-9-28-17/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3
InChIKeyKIOWGXXDQGYUSC-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.35
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide

N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide (PubChem CID 42938378) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide
PubChem CID42938378
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C1CCCN(C(=O)c2ccco2)C1
InChIInChI=1S/C19H20ClN3O5/c1-21(11-14-10-15(23(26)27)6-7-16(14)20)18(24)13-4-2-8-22(12-13)19(25)17-5-3-9-28-17/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3
InChIKeyKIOWGXXDQGYUSC-UHFFFAOYSA-N
XLogP3.35
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-carbonyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 47019411
1-(furan-2-carbonyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 43043397
N-[2-(3-chlorophenoxy)ethyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide
CID 43044196
(3R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide
CID 31985390
1-(4-chlorobenzoyl)-N-[(2,4-dichlorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 24679712
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51298845
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
(3R)-1-(furan-2-carbonyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]piperidine-3-carboxamide
CID 135910064
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 46515850
(2-chloro-5-nitrophenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 75370875
N-(2,3-dichlorophenyl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 42938602
N'-(2,5-dichlorobenzoyl)-1-(furan-2-carbonyl)piperidine-3-carbohydrazide
CID 46520147

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide (CID 42938378) is N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide is CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C1CCCN(C(=O)c2ccco2)C1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide?
The InChIKey is KIOWGXXDQGYUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-21(11-14-10-15(23(26)27)6-7-16(14)20)18(24)13-4-2-8-22(12-13)19(25)17-5-3-9-28-17/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide?
N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide has a molecular weight of 405.84 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 42938378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).