4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

C23H27N3O3 — CID 7891552

IUPAC4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESC[C@H]1CCCN(c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2[N+](=O)[O-])C1
InChIInChI=1S/C23H27N3O3/c1-16-6-5-13-25(15-16)21-12-11-18(14-22(21)26(28)29)23(27)24-20-10-4-8-17-7-2-3-9-19(17)20/h2-3,7,9,11-12,14,16,20H,4-6,8,10,13,15H2,1H3,(H,24,27)/t16-,20+/m0/s1
InChIKeyWKQXNXPLPUNSLH-OXJNMPFZSA-N
MW393.49 g/mol
LogP4.64
Rot. Bonds4

About 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (PubChem CID 7891552) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

Molecular Properties

Compound Name4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
PubChem CID7891552
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
SMILESC[C@H]1CCCN(c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2[N+](=O)[O-])C1
InChIInChI=1S/C23H27N3O3/c1-16-6-5-13-25(15-16)21-12-11-18(14-22(21)26(28)29)23(27)24-20-10-4-8-17-7-2-3-9-19(17)20/h2-3,7,9,11-12,14,16,20H,4-6,8,10,13,15H2,1H3,(H,24,27)/t16-,20+/m0/s1
InChIKeyWKQXNXPLPUNSLH-OXJNMPFZSA-N
XLogP4.64
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-4-piperidin-1-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7891549
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 55458056
4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 5000431
4-amino-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7550785
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
CID 52535971
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 47006591
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide
CID 8927013

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The IUPAC name of 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (CID 7891552) is 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.
What is the SMILES notation for 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The canonical SMILES for 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is C[C@H]1CCCN(c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
The InChIKey is WKQXNXPLPUNSLH-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16-6-5-13-25(15-16)21-12-11-18(14-22(21)26(28)29)23(27)24-20-10-4-8-17-7-2-3-9-19(17)20/h2-3,7,9,11-12,14,16,20H,4-6,8,10,13,15H2,1H3,(H,24,27)/t16-,20+/m0/s1.
What are the key properties of 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?
4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide has a molecular weight of 393.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is sourced from PubChem (CID 7891552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).