N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine

C20H22ClN3O4 — CID 138621594

IUPACN-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine
SMILESO=[N+]([O-])c1ccc(Cl)cc1NC1CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C20H22ClN3O4/c21-14-7-8-18(24(25)26)17(10-14)22-15-4-3-9-23(11-15)12-16-13-27-19-5-1-2-6-20(19)28-16/h1-2,5-8,10,15-16,22H,3-4,9,11-13H2
InChIKeyGRHBBJGVNMKUEL-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.96
Rot. Bonds5

About N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine

N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine (PubChem CID 138621594) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine
PubChem CID138621594
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC NameN-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine
SMILESO=[N+]([O-])c1ccc(Cl)cc1NC1CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C20H22ClN3O4/c21-14-7-8-18(24(25)26)17(10-14)22-15-4-3-9-23(11-15)12-16-13-27-19-5-1-2-6-20(19)28-16/h1-2,5-8,10,15-16,22H,3-4,9,11-13H2
InChIKeyGRHBBJGVNMKUEL-UHFFFAOYSA-N
XLogP3.96
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.96
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

3-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyridine-2,3-diamine
CID 138621719
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea
CID 138621978
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
CID 7858688
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamic acid
CID 138621848
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 159117101
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)piperidine
CID 25174350
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621554
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621557

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine (CID 138621594) is N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine is O=[N+]([O-])c1ccc(Cl)cc1NC1CCCN(CC2COc3ccccc3O2)C1.
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine?
The InChIKey is GRHBBJGVNMKUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c21-14-7-8-18(24(25)26)17(10-14)22-15-4-3-9-23(11-15)12-16-13-27-19-5-1-2-6-20(19)28-16/h1-2,5-8,10,15-16,22H,3-4,9,11-13H2.
What are the key properties of N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine?
N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine has a molecular weight of 403.87 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine is sourced from PubChem (CID 138621594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).