3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid

C19H18N2O5 — CID 120690673

IUPAC3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)c1
InChIInChI=1S/C19H18N2O5/c22-18(11-14-2-1-3-15(10-14)19(23)24)20(16-8-9-16)12-13-4-6-17(7-5-13)21(25)26/h1-7,10,16H,8-9,11-12H2,(H,23,24)
InChIKeyBJLWYHYLIMVOPU-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.03
Rot. Bonds7

About 3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid

3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 120690673) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid
PubChem CID120690673
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)c1
InChIInChI=1S/C19H18N2O5/c22-18(11-14-2-1-3-15(10-14)19(23)24)20(16-8-9-16)12-13-4-6-17(7-5-13)21(25)26/h1-7,10,16H,8-9,11-12H2,(H,23,24)
InChIKeyBJLWYHYLIMVOPU-UHFFFAOYSA-N
XLogP3.03
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.03
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

N-benzyl-N-cyclopropyl-2-(3-hydroxyphenyl)acetamide
CID 71935827
5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid
CID 120690672
2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120977540
N-cyclopentyl-2-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 122145985
3-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065850
N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 91646641
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
N-benzyl-2-(3-bromo-4-fluorophenyl)-N-cyclopropylacetamide
CID 60526454
2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 119202503
(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592
3-[[3-(4-nitrophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122035044

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid (CID 120690673) is 3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid is O=C(O)c1cccc(CC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C2CC2)c1.
What is the InChIKey of 3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is BJLWYHYLIMVOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-18(11-14-2-1-3-15(10-14)19(23)24)20(16-8-9-16)12-13-4-6-17(7-5-13)21(25)26/h1-7,10,16H,8-9,11-12H2,(H,23,24).
What are the key properties of 3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid?
3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 354.36 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 120690673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).