5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide

C18H20ClN3O4 — CID 95776761

IUPAC5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide
SMILESCN(C)[C@H]1CCC[C@H]1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C18H20ClN3O4/c1-21(2)15-5-3-4-14(15)20-18(23)17-9-8-16(26-17)12-7-6-11(22(24)25)10-13(12)19/h6-10,14-15H,3-5H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyVHLOMDKNWKUCMP-CABCVRRESA-N
MW377.83 g/mol
LogP3.72
Rot. Bonds5

About 5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide

5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide (PubChem CID 95776761) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide
PubChem CID95776761
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide
SMILESCN(C)[C@H]1CCC[C@H]1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C18H20ClN3O4/c1-21(2)15-5-3-4-14(15)20-18(23)17-9-8-16(26-17)12-7-6-11(22(24)25)10-13(12)19/h6-10,14-15H,3-5H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyVHLOMDKNWKUCMP-CABCVRRESA-N
XLogP3.72
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.72
H-Bond Donors ≤ 51
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

5-(2-chloro-4-nitrophenyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]furan-2-carboxamide
CID 97011955
5-(2-chloro-4-nitrophenyl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]furan-2-carboxamide
CID 51936855
5-(2-chloro-4-nitrophenyl)-N-(4-methylpiperazin-1-yl)furan-2-carboxamide
CID 9075068
N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-4-nitrobenzamide
CID 54037439
5-(2-chloro-4-nitrophenyl)-N-(4-ethylphenyl)furan-2-carboxamide
CID 1307127
5-(2-chloro-4-nitrophenyl)-N'-(4-ethylbenzoyl)furan-2-carbohydrazide
CID 9088085
5-(2-chloro-4-nitrophenyl)-N-[(3,4-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 9082489
5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1424128
5-(2-chloro-4-nitrophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]furan-2-carboxamide
CID 9089410
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-(2-chloro-4-nitrophenyl)furan-2-carboxylate
CID 8568941
2-chloro-N-(2-methoxycyclopentyl)-5-nitrobenzamide
CID 62087506
methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651789

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide?
The IUPAC name of 5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide (CID 95776761) is 5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide?
The canonical SMILES for 5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide is CN(C)[C@H]1CCC[C@H]1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide?
The InChIKey is VHLOMDKNWKUCMP-CABCVRRESA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-21(2)15-5-3-4-14(15)20-18(23)17-9-8-16(26-17)12-7-6-11(22(24)25)10-13(12)19/h6-10,14-15H,3-5H2,1-2H3,(H,20,23)/t14-,15+/m1/s1.
What are the key properties of 5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide?
5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide has a molecular weight of 377.83 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-nitrophenyl)-N-[(1R,2S)-2-(dimethylamino)cyclopentyl]furan-2-carboxamide is sourced from PubChem (CID 95776761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).