propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate

C14H18N2O5 — CID 51256415

IUPACpropan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate
SMILESCc1ccc(C(=O)NCCC(=O)OC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9(2)21-13(17)6-7-15-14(18)11-5-4-10(3)12(8-11)16(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,15,18)
InChIKeyBSEALQZXTUNQLC-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.97
Rot. Bonds6

About propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate

propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate (PubChem CID 51256415) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate
PubChem CID51256415
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namepropan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate
SMILESCc1ccc(C(=O)NCCC(=O)OC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9(2)21-13(17)6-7-15-14(18)11-5-4-10(3)12(8-11)16(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,15,18)
InChIKeyBSEALQZXTUNQLC-UHFFFAOYSA-N
XLogP1.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
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

4-methyl-3-nitro-N-propylbenzamide
CID 2057629
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386
N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 114297542
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 99997878

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate?
The IUPAC name of propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate (CID 51256415) is propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate is Cc1ccc(C(=O)NCCC(=O)OC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate?
The InChIKey is BSEALQZXTUNQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(2)21-13(17)6-7-15-14(18)11-5-4-10(3)12(8-11)16(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,15,18).
What are the key properties of propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate?
propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate has a molecular weight of 294.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 51256415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).