benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate

C19H21N3O5 — CID 29209749

IUPACbenzyl 2-[4-(4-nitroanilino)butanoylamino]acetate
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C19H21N3O5/c23-18(21-13-19(24)27-14-15-5-2-1-3-6-15)7-4-12-20-16-8-10-17(11-9-16)22(25)26/h1-3,5-6,8-11,20H,4,7,12-14H2,(H,21,23)
InChIKeyFECIATJLFXXXLG-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.65
Rot. Bonds10

About benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate

benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate (PubChem CID 29209749) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(4-nitroanilino)butanoylamino]acetate
PubChem CID29209749
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namebenzyl 2-[4-(4-nitroanilino)butanoylamino]acetate
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C19H21N3O5/c23-18(21-13-19(24)27-14-15-5-2-1-3-6-15)7-4-12-20-16-8-10-17(11-9-16)22(25)26/h1-3,5-6,8-11,20H,4,7,12-14H2,(H,21,23)
InChIKeyFECIATJLFXXXLG-UHFFFAOYSA-N
XLogP2.65
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(4-nitrophenyl)methoxy]-5-oxopentanoyl]amino]acetic acid
CID 56927947
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
benzyl N-(4-nitroanilino)carbamate
CID 101274161
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
[3-(4-nitrophenoxy)phenyl]methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 3928955
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate?
The IUPAC name of benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate (CID 29209749) is benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate.
What is the SMILES notation for benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate?
The canonical SMILES for benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate is O=C(CCCNc1ccc([N+](=O)[O-])cc1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate?
The InChIKey is FECIATJLFXXXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c23-18(21-13-19(24)27-14-15-5-2-1-3-6-15)7-4-12-20-16-8-10-17(11-9-16)22(25)26/h1-3,5-6,8-11,20H,4,7,12-14H2,(H,21,23).
What are the key properties of benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate?
benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate has a molecular weight of 371.39 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate is sourced from PubChem (CID 29209749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).