N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

C20H21N3O4 — CID 52535579

IUPACN-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)[C@@H]1CCc2ccccc21
InChIInChI=1S/C20H21N3O4/c1-13(21-19(24)15-7-5-8-16(12-15)23(26)27)20(25)22(2)18-11-10-14-6-3-4-9-17(14)18/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,24)/t13-,18+/m0/s1
InChIKeyKAFWQVMBCYOQJE-SCLBCKFNSA-N
MW367.41 g/mol
LogP2.86
Rot. Bonds5

About N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 52535579) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID52535579
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)[C@@H]1CCc2ccccc21
InChIInChI=1S/C20H21N3O4/c1-13(21-19(24)15-7-5-8-16(12-15)23(26)27)20(25)22(2)18-11-10-14-6-3-4-9-17(14)18/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,24)/t13-,18+/m0/s1
InChIKeyKAFWQVMBCYOQJE-SCLBCKFNSA-N
XLogP2.86
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
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CID 18712222
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
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CID 47106862
2-cyclopropyl-2-[(3-nitrobenzoyl)amino]acetic acid
CID 62697230
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
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N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 52535579) is N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)[C@@H]1CCc2ccccc21.
What is the InChIKey of N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is KAFWQVMBCYOQJE-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13(21-19(24)15-7-5-8-16(12-15)23(26)27)20(25)22(2)18-11-10-14-6-3-4-9-17(14)18/h3-9,12-13,18H,10-11H2,1-2H3,(H,21,24)/t13-,18+/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 367.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 52535579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).