2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide

C17H18N4O3 — CID 119034790

IUPAC2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide
SMILESCC(c1cccnc1)N(C(=O)c1cc([N+](=O)[O-])ccc1N)C1CC1
InChIInChI=1S/C17H18N4O3/c1-11(12-3-2-8-19-10-12)20(13-4-5-13)17(22)15-9-14(21(23)24)6-7-16(15)18/h2-3,6-11,13H,4-5,18H2,1H3
InChIKeyAHGBDMYXCLOBPA-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.94
Rot. Bonds5

About 2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide

2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide (PubChem CID 119034790) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide
PubChem CID119034790
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide
SMILESCC(c1cccnc1)N(C(=O)c1cc([N+](=O)[O-])ccc1N)C1CC1
InChIInChI=1S/C17H18N4O3/c1-11(12-3-2-8-19-10-12)20(13-4-5-13)17(22)15-9-14(21(23)24)6-7-16(15)18/h2-3,6-11,13H,4-5,18H2,1H3
InChIKeyAHGBDMYXCLOBPA-UHFFFAOYSA-N
XLogP2.94
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide?
The IUPAC name of 2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide (CID 119034790) is 2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for 2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide?
The canonical SMILES for 2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide is CC(c1cccnc1)N(C(=O)c1cc([N+](=O)[O-])ccc1N)C1CC1.
What is the InChIKey of 2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide?
The InChIKey is AHGBDMYXCLOBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-11(12-3-2-8-19-10-12)20(13-4-5-13)17(22)15-9-14(21(23)24)6-7-16(15)18/h2-3,6-11,13H,4-5,18H2,1H3.
What are the key properties of 2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide?
2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide has a molecular weight of 326.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 119034790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).