4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide

C19H20ClN3O4 — CID 119124160

IUPAC4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide
SMILESNc1ccc(C(=O)NCC2(c3ccccc3Cl)CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20ClN3O4/c20-15-4-2-1-3-14(15)19(7-9-27-10-8-19)12-22-18(24)13-5-6-16(21)17(11-13)23(25)26/h1-6,11H,7-10,12,21H2,(H,22,24)
InChIKeyCXCTTXILVDDGGX-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.31
Rot. Bonds5

About 4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide

4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide (PubChem CID 119124160) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide
PubChem CID119124160
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide
SMILESNc1ccc(C(=O)NCC2(c3ccccc3Cl)CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20ClN3O4/c20-15-4-2-1-3-14(15)19(7-9-27-10-8-19)12-22-18(24)13-5-6-16(21)17(11-13)23(25)26/h1-6,11H,7-10,12,21H2,(H,22,24)
InChIKeyCXCTTXILVDDGGX-UHFFFAOYSA-N
XLogP3.31
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.31
H-Bond Donors ≤ 52
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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Related Compounds

N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide
CID 60573341
4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide
CID 95177190
4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62350667
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 119320209
4-amino-N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 25140841
3-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119749819
4-amino-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 78810384
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine
CID 133329622
4-amino-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 46578636
3,4-dimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449461
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide
CID 120792510
3-chloro-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449405

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide (CID 119124160) is 4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide is Nc1ccc(C(=O)NCC2(c3ccccc3Cl)CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide?
The InChIKey is CXCTTXILVDDGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c20-15-4-2-1-3-14(15)19(7-9-27-10-8-19)12-22-18(24)13-5-6-16(21)17(11-13)23(25)26/h1-6,11H,7-10,12,21H2,(H,22,24).
What are the key properties of 4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide?
4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide has a molecular weight of 389.84 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 119124160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).