N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide

C20H21N3O4 — CID 31361844

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C20H21N3O4/c24-20(21-17-9-12-27-19-6-2-1-5-15(17)19)16-13-14(23(25)26)7-8-18(16)22-10-3-4-11-22/h1-2,5-8,13,17H,3-4,9-12H2,(H,21,24)/t17-/m0/s1
InChIKeyAWDSVOXGVZTAFW-KRWDZBQOSA-N
MW367.41 g/mol
LogP3.45
Rot. Bonds4

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 31361844) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID31361844
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C20H21N3O4/c24-20(21-17-9-12-27-19-6-2-1-5-15(17)19)16-13-14(23(25)26)7-8-18(16)22-10-3-4-11-22/h1-2,5-8,13,17H,3-4,9-12H2,(H,21,24)/t17-/m0/s1
InChIKeyAWDSVOXGVZTAFW-KRWDZBQOSA-N
XLogP3.45
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzamide
CID 39952249
N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
CID 18115291
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 46607103
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-nitrobenzamide
CID 108742234
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
N'-methyl-5-nitro-N'-phenyl-2-pyrrolidin-1-ylbenzohydrazide
CID 9303539
N'-(cyclohexanecarbonyl)-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9272405
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39820467
4-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 55502038
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 18192972

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 31361844) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide is O=C(N[C@H]1CCOc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is AWDSVOXGVZTAFW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-20(21-17-9-12-27-19-6-2-1-5-15(17)19)16-13-14(23(25)26)7-8-18(16)22-10-3-4-11-22/h1-2,5-8,13,17H,3-4,9-12H2,(H,21,24)/t17-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 367.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 31361844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).