N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide

C22H25N3O5 — CID 124839176

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESC[C@H]1CCCN(c2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H25N3O5/c1-15-5-4-10-24(13-15)18-9-8-16(11-19(18)25(27)28)22(26)23-12-17-14-29-20-6-2-3-7-21(20)30-17/h2-3,6-9,11,15,17H,4-5,10,12-14H2,1H3,(H,23,26)/t15-,17-/m0/s1
InChIKeyYMEWEXCLVRAVFZ-RDJZCZTQSA-N
MW411.46 g/mol
LogP3.40
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide (PubChem CID 124839176) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
PubChem CID124839176
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESC[C@H]1CCCN(c2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C22H25N3O5/c1-15-5-4-10-24(13-15)18-9-8-16(11-19(18)25(27)28)22(26)23-12-17-14-29-20-6-2-3-7-21(20)30-17/h2-3,6-9,11,15,17H,4-5,10,12-14H2,1H3,(H,23,26)/t15-,17-/m0/s1
InChIKeyYMEWEXCLVRAVFZ-RDJZCZTQSA-N
XLogP3.40
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7408958
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7891915
N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
CID 52535971
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 18150905
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 42905030
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 55377046

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide (CID 124839176) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide is C[C@H]1CCCN(c2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The InChIKey is YMEWEXCLVRAVFZ-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15-5-4-10-24(13-15)18-9-8-16(11-19(18)25(27)28)22(26)23-12-17-14-29-20-6-2-3-7-21(20)30-17/h2-3,6-9,11,15,17H,4-5,10,12-14H2,1H3,(H,23,26)/t15-,17-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide has a molecular weight of 411.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 124839176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).