[3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone

C18H18N4O5 — CID 75082011

IUPAC[3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC(NCc2ccccc2)C1
InChIInChI=1S/C18H18N4O5/c23-18(14-8-16(21(24)25)10-17(9-14)22(26)27)20-7-6-15(12-20)19-11-13-4-2-1-3-5-13/h1-5,8-10,15,19H,6-7,11-12H2
InChIKeyDVVOZIMQNFODHN-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.51
Rot. Bonds6

About [3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone

[3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone (PubChem CID 75082011) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is [3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone
PubChem CID75082011
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name[3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC(NCc2ccccc2)C1
InChIInChI=1S/C18H18N4O5/c23-18(14-8-16(21(24)25)10-17(9-14)22(26)27)20-7-6-15(12-20)19-11-13-4-2-1-3-5-13/h1-5,8-10,15,19H,6-7,11-12H2
InChIKeyDVVOZIMQNFODHN-UHFFFAOYSA-N
XLogP2.51
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(3R)-3-[(3-chlorophenyl)methylamino]pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone
CID 44611564
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
4-(benzylamino)piperidine-1-carboxamide
CID 43757030
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
1-[3-(benzylamino)piperidin-1-yl]ethanone
CID 83993665
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide
CID 134000280
[3-(benzylamino)piperidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 71913212
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457

Frequently Asked Questions

What is the IUPAC name of [3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone?
The IUPAC name of [3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone (CID 75082011) is [3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone.
What is the SMILES notation for [3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone?
The canonical SMILES for [3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC(NCc2ccccc2)C1.
What is the InChIKey of [3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone?
The InChIKey is DVVOZIMQNFODHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c23-18(14-8-16(21(24)25)10-17(9-14)22(26)27)20-7-6-15(12-20)19-11-13-4-2-1-3-5-13/h1-5,8-10,15,19H,6-7,11-12H2.
What are the key properties of [3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone?
[3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone has a molecular weight of 370.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylamino)pyrrolidin-1-yl]-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 75082011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).