N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide

C19H20ClN3O4 — CID 2900569

IUPACN-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide
SMILESCc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C19H20ClN3O4/c1-12-4-6-14(10-16(12)20)22-19(24)13-5-7-17(18(9-13)23(25)26)21-11-15-3-2-8-27-15/h4-7,9-10,15,21H,2-3,8,11H2,1H3,(H,22,24)
InChIKeyQVAVAXFGIGDMCS-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.40
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide

N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide (PubChem CID 2900569) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide
PubChem CID2900569
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC NameN-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide
SMILESCc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C19H20ClN3O4/c1-12-4-6-14(10-16(12)20)22-19(24)13-5-7-17(18(9-13)23(25)26)21-11-15-3-2-8-27-15/h4-7,9-10,15,21H,2-3,8,11H2,1H3,(H,22,24)
InChIKeyQVAVAXFGIGDMCS-UHFFFAOYSA-N
XLogP4.40
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide (CID 2900569) is N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide is Cc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
The InChIKey is QVAVAXFGIGDMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-12-4-6-14(10-16(12)20)22-19(24)13-5-7-17(18(9-13)23(25)26)21-11-15-3-2-8-27-15/h4-7,9-10,15,21H,2-3,8,11H2,1H3,(H,22,24).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide has a molecular weight of 389.84 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide is sourced from PubChem (CID 2900569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).