N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide

C21H22ClN3O5 — CID 60573282

IUPACN-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCC1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C21H22ClN3O5/c22-17-6-4-16(5-7-17)21(8-10-30-11-9-21)14-24-19(26)13-23-20(27)15-2-1-3-18(12-15)25(28)29/h1-7,12H,8-11,13-14H2,(H,23,27)(H,24,26)
InChIKeyGFTFSPODWHMFSQ-UHFFFAOYSA-N
MW431.88 g/mol
LogP2.84
Rot. Bonds7

About N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 60573282) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID60573282
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC NameN-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCC1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C21H22ClN3O5/c22-17-6-4-16(5-7-17)21(8-10-30-11-9-21)14-24-19(26)13-23-20(27)15-2-1-3-18(12-15)25(28)29/h1-7,12H,8-11,13-14H2,(H,23,27)(H,24,26)
InChIKeyGFTFSPODWHMFSQ-UHFFFAOYSA-N
XLogP2.84
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.84
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-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-(methylamino)acetamide
CID 119749418
N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide
CID 60573341
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 27449167
3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 55519085
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 56819138
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655
3,4-difluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450150
3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100514729
1-amino-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]cyclopropane-1-carboxamide
CID 119749400

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide (CID 60573282) is N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCC1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is GFTFSPODWHMFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c22-17-6-4-16(5-7-17)21(8-10-30-11-9-21)14-24-19(26)13-23-20(27)15-2-1-3-18(12-15)25(28)29/h1-7,12H,8-11,13-14H2,(H,23,27)(H,24,26).
What are the key properties of N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 431.88 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 60573282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).