2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one

C23H27N7O3 — CID 18188189

IUPAC2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one
SMILESCC(Cc1nn[nH]n1)(C(=O)N1CCCC1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N7O3/c1-23(16-21-25-27-28-26-21,22(31)29-13-5-6-14-29)18-9-10-19(20(15-18)30(32)33)24-12-11-17-7-3-2-4-8-17/h2-4,7-10,15,24H,5-6,11-14,16H2,1H3,(H,25,26,27,28)
InChIKeyGGGMATFFCORHTE-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.89
Rot. Bonds9

About 2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one

2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one (PubChem CID 18188189) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one
PubChem CID18188189
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one
SMILESCC(Cc1nn[nH]n1)(C(=O)N1CCCC1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27N7O3/c1-23(16-21-25-27-28-26-21,22(31)29-13-5-6-14-29)18-9-10-19(20(15-18)30(32)33)24-12-11-17-7-3-2-4-8-17/h2-4,7-10,15,24H,5-6,11-14,16H2,1H3,(H,25,26,27,28)
InChIKeyGGGMATFFCORHTE-UHFFFAOYSA-N
XLogP2.89
TPSA129.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
CID 159365947
2-[4-[benzyl(methyl)amino]-3-nitrophenyl]-2-methyl-3-(methylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 21193870
3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(2-phenylethylamino)phenyl]methanone
CID 2978774
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
CID 2916761
N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide
CID 82991354
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218
(1R,2S,6S,7R)-4-[3-nitro-4-(2-phenylethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365217
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 46265022

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one?
The IUPAC name of 2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one (CID 18188189) is 2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one.
What is the SMILES notation for 2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one?
The canonical SMILES for 2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one is CC(Cc1nn[nH]n1)(C(=O)N1CCCC1)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one?
The InChIKey is GGGMATFFCORHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-23(16-21-25-27-28-26-21,22(31)29-13-5-6-14-29)18-9-10-19(20(15-18)30(32)33)24-12-11-17-7-3-2-4-8-17/h2-4,7-10,15,24H,5-6,11-14,16H2,1H3,(H,25,26,27,28).
What are the key properties of 2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one?
2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one has a molecular weight of 449.52 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one is sourced from PubChem (CID 18188189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).