N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide

C20H29N3O5 — CID 20527633

IUPACN-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide
SMILESCCN(CC)C1(CNC(=O)c2ccc([N+](=O)[O-])cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C20H29N3O5/c1-3-22(4-2)19(9-11-20(12-10-19)27-13-14-28-20)15-21-18(24)16-5-7-17(8-6-16)23(25)26/h5-8H,3-4,9-15H2,1-2H3,(H,21,24)
InChIKeyUQCCHBUDYMFZPN-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.72
Rot. Bonds7

About N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide

N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide (PubChem CID 20527633) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide
PubChem CID20527633
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC NameN-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide
SMILESCCN(CC)C1(CNC(=O)c2ccc([N+](=O)[O-])cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C20H29N3O5/c1-3-22(4-2)19(9-11-20(12-10-19)27-13-14-28-20)15-21-18(24)16-5-7-17(8-6-16)23(25)26/h5-8H,3-4,9-15H2,1-2H3,(H,21,24)
InChIKeyUQCCHBUDYMFZPN-UHFFFAOYSA-N
XLogP2.72
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.72
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-[(1-aminocyclohexyl)methyl]-4-nitrobenzamide;hydrochloride
CID 119404019
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
4-nitro-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 16601996
N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide
CID 88687711
N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
4-nitro-N-trimethylsilylbenzamide
CID 12726300
3,4-dibromo-N-[[1-(dipropylamino)-4-hydroxy-4-methylcyclohexyl]methyl]benzamide
CID 20527637

Frequently Asked Questions

What is the IUPAC name of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide (CID 20527633) is N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide is CCN(CC)C1(CNC(=O)c2ccc([N+](=O)[O-])cc2)CCC2(CC1)OCCO2.
What is the InChIKey of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide?
The InChIKey is UQCCHBUDYMFZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-3-22(4-2)19(9-11-20(12-10-19)27-13-14-28-20)15-21-18(24)16-5-7-17(8-6-16)23(25)26/h5-8H,3-4,9-15H2,1-2H3,(H,21,24).
What are the key properties of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide?
N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide has a molecular weight of 391.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 20527633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).