3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid

C14H17N3O5 — CID 122059583

IUPAC3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O5/c1-16(7-6-13(18)19)11-5-2-9(8-12(11)17(21)22)14(20)15-10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyIHPGBGGLLOBMFH-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.40
Rot. Bonds7

About 3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid

3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid (PubChem CID 122059583) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid
PubChem CID122059583
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O5/c1-16(7-6-13(18)19)11-5-2-9(8-12(11)17(21)22)14(20)15-10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyIHPGBGGLLOBMFH-UHFFFAOYSA-N
XLogP1.40
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
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-cyclopropyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 78831632
N-cyclopropyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 38006514
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide
CID 83000253
4-[2-aminoethyl(methyl)amino]-N-ethyl-3-nitrobenzamide
CID 82991985
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid
CID 166237594
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 43215199
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid?
The IUPAC name of 3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid (CID 122059583) is 3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid.
What is the SMILES notation for 3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid?
The canonical SMILES for 3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid is CN(CCC(=O)O)c1ccc(C(=O)NC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid?
The InChIKey is IHPGBGGLLOBMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-16(7-6-13(18)19)11-5-2-9(8-12(11)17(21)22)14(20)15-10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid?
3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid has a molecular weight of 307.31 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid is sourced from PubChem (CID 122059583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).