N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide

C23H27N3O4 — CID 47006591

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CC(C)CN(c2ccc(C(=O)NC3CCOc4ccccc43)cc2[N+](=O)[O-])C1
InChIInChI=1S/C23H27N3O4/c1-15-11-16(2)14-25(13-15)20-8-7-17(12-21(20)26(28)29)23(27)24-19-9-10-30-22-6-4-3-5-18(19)22/h3-8,12,15-16,19H,9-11,13-14H2,1-2H3,(H,24,27)
InChIKeyXECNOKOLCLYDMH-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.33
Rot. Bonds4

About N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide

N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 47006591) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID47006591
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CC(C)CN(c2ccc(C(=O)NC3CCOc4ccccc43)cc2[N+](=O)[O-])C1
InChIInChI=1S/C23H27N3O4/c1-15-11-16(2)14-25(13-15)20-8-7-17(12-21(20)26(28)29)23(27)24-19-9-10-30-22-6-4-3-5-18(19)22/h3-8,12,15-16,19H,9-11,13-14H2,1-2H3,(H,24,27)
InChIKeyXECNOKOLCLYDMH-UHFFFAOYSA-N
XLogP4.33
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
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

4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7891552
4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone
CID 40677129
N-(1-amino-2-methylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 119524785
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)-4-methylbenzamide
CID 43709554
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 55458056
N-(3,4-dihydro-2H-chromen-4-yl)-3,4-dihydroxybenzamide
CID 103955438
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31361844
3-nitro-4-piperidin-1-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7891549
methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 78773032
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119575637

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide (CID 47006591) is N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide is CC1CC(C)CN(c2ccc(C(=O)NC3CCOc4ccccc43)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is XECNOKOLCLYDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-11-16(2)14-25(13-15)20-8-7-17(12-21(20)26(28)29)23(27)24-19-9-10-30-22-6-4-3-5-18(19)22/h3-8,12,15-16,19H,9-11,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide?
N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 409.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 47006591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).