4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide

C13H17N3O4 — CID 103866718

IUPAC4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H]2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-20-12-5-4-9(7-11(12)16(18)19)13(17)15-10-3-2-6-14-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyPYCHXPCXIBWDQD-JTQLQIEISA-N
MW279.30 g/mol
LogP1.09
Rot. Bonds4

About 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide

4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide (PubChem CID 103866718) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
PubChem CID103866718
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H]2CCCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-20-12-5-4-9(7-11(12)16(18)19)13(17)15-10-3-2-6-14-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyPYCHXPCXIBWDQD-JTQLQIEISA-N
XLogP1.09
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.09
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-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
CID 105061010
3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866634
4,5-dimethoxy-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427739
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314
4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
4-cyclopentyloxy-3-methoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426527
4-(2-amino-2-oxoethoxy)-3-methoxy-N-piperidin-3-ylbenzamide
CID 119425018
4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide
CID 43594209
3-methoxy-4-[2-(methylamino)-2-oxoethoxy]-N-piperidin-3-ylbenzamide
CID 119425199
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982546

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide (CID 103866718) is 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide is COc1ccc(C(=O)N[C@H]2CCCNC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide?
The InChIKey is PYCHXPCXIBWDQD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-12-5-4-9(7-11(12)16(18)19)13(17)15-10-3-2-6-14-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,17)/t10-/m0/s1.
What are the key properties of 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide?
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide has a molecular weight of 279.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide is sourced from PubChem (CID 103866718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).