N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide

C21H26N4O4 — CID 119525599

IUPACN-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC(N)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N4O4/c1-13(2)15-7-9-16(10-8-15)19(22)12-23-20(26)14(3)24-21(27)17-5-4-6-18(11-17)25(28)29/h4-11,13-14,19H,12,22H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyJXFXKAFUDJZZMA-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.65
Rot. Bonds8

About N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 119525599) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID119525599
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC(N)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N4O4/c1-13(2)15-7-9-16(10-8-15)19(22)12-23-20(26)14(3)24-21(27)17-5-4-6-18(11-17)25(28)29/h4-11,13-14,19H,12,22H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyJXFXKAFUDJZZMA-UHFFFAOYSA-N
XLogP2.65
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.65
H-Bond Donors ≤ 53
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

N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
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CID 47106862
3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
CID 51151547
N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78811232
N-[1-[2-(3-chlorophenyl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78792128
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
N-[1-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 112763889
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-nitrophenoxy)acetamide
CID 119525329
N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55390938
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 119525599) is N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCC(N)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is JXFXKAFUDJZZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13(2)15-7-9-16(10-8-15)19(22)12-23-20(26)14(3)24-21(27)17-5-4-6-18(11-17)25(28)29/h4-11,13-14,19H,12,22H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 398.46 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 119525599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).