N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide

C20H28N4O5 — CID 16962507

IUPACN-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide
SMILESCC1CCCN(c2ccc(C(=O)N(C)CC(=O)N3CCOCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H28N4O5/c1-15-4-3-7-23(13-15)17-6-5-16(12-18(17)24(27)28)20(26)21(2)14-19(25)22-8-10-29-11-9-22/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3
InChIKeyJGYDHAFRMRZSBR-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.76
Rot. Bonds5

About N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide

N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide (PubChem CID 16962507) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide
PubChem CID16962507
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC NameN-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide
SMILESCC1CCCN(c2ccc(C(=O)N(C)CC(=O)N3CCOCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H28N4O5/c1-15-4-3-7-23(13-15)17-6-5-16(12-18(17)24(27)28)20(26)21(2)14-19(25)22-8-10-29-11-9-22/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3
InChIKeyJGYDHAFRMRZSBR-UHFFFAOYSA-N
XLogP1.76
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.76
H-Bond Donors ≤ 50
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,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
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
N-cyclohexyl-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 2969969
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 24518313
N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
CID 52535971
methyl 1-[2-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 42965454

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide?
The IUPAC name of N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide (CID 16962507) is N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide is CC1CCCN(c2ccc(C(=O)N(C)CC(=O)N3CCOCC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide?
The InChIKey is JGYDHAFRMRZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-15-4-3-7-23(13-15)17-6-5-16(12-18(17)24(27)28)20(26)21(2)14-19(25)22-8-10-29-11-9-22/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3.
What are the key properties of N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide?
N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide has a molecular weight of 404.47 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide is sourced from PubChem (CID 16962507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).