1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane

C18H26N4O4 — CID 55828375

IUPAC1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
SMILESO=[N+]([O-])c1ccc(N2CCC(CN3CCCCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O4/c23-21(24)16-5-6-17(18(13-16)22(25)26)20-11-7-15(8-12-20)14-19-9-3-1-2-4-10-19/h5-6,13,15H,1-4,7-12,14H2
InChIKeyMXBRMPWVCJWAAH-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.60
Rot. Bonds5

About 1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane

1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane (PubChem CID 55828375) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
PubChem CID55828375
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
SMILESO=[N+]([O-])c1ccc(N2CCC(CN3CCCCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H26N4O4/c23-21(24)16-5-6-17(18(13-16)22(25)26)20-11-7-15(8-12-20)14-19-9-3-1-2-4-10-19/h5-6,13,15H,1-4,7-12,14H2
InChIKeyMXBRMPWVCJWAAH-UHFFFAOYSA-N
XLogP3.60
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069
1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one
CID 133326242
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
CID 133317841
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
CID 3124720

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane?
The IUPAC name of 1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane (CID 55828375) is 1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane?
The canonical SMILES for 1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane is O=[N+]([O-])c1ccc(N2CCC(CN3CCCCCC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane?
The InChIKey is MXBRMPWVCJWAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c23-21(24)16-5-6-17(18(13-16)22(25)26)20-11-7-15(8-12-20)14-19-9-3-1-2-4-10-19/h5-6,13,15H,1-4,7-12,14H2.
What are the key properties of 1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane?
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane has a molecular weight of 362.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane is sourced from PubChem (CID 55828375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).