1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine

C18H27N3O2 — CID 59452871

IUPAC1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine
SMILESCCc1cc(N2CCC(N3CCCCC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O2/c1-2-15-14-17(6-7-18(15)21(22)23)20-12-8-16(9-13-20)19-10-4-3-5-11-19/h6-7,14,16H,2-5,8-13H2,1H3
InChIKeyNSXFLEJONSBZSP-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.61
Rot. Bonds4

About 1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine

1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine (PubChem CID 59452871) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine.

Molecular Properties

Compound Name1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine
PubChem CID59452871
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine
SMILESCCc1cc(N2CCC(N3CCCCC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O2/c1-2-15-14-17(6-7-18(15)21(22)23)20-12-8-16(9-13-20)19-10-4-3-5-11-19/h6-7,14,16H,2-5,8-13H2,1H3
InChIKeyNSXFLEJONSBZSP-UHFFFAOYSA-N
XLogP3.61
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
1-(4-ethylphenyl)-4-piperidin-1-ylpiperidine
CID 59545859
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080833
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
CID 106494505
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 59452966
[2-chloro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanamine
CID 62946182
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 79018586
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine?
The IUPAC name of 1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine (CID 59452871) is 1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine.
What is the SMILES notation for 1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine?
The canonical SMILES for 1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine is CCc1cc(N2CCC(N3CCCCC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine?
The InChIKey is NSXFLEJONSBZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-15-14-17(6-7-18(15)21(22)23)20-12-8-16(9-13-20)19-10-4-3-5-11-19/h6-7,14,16H,2-5,8-13H2,1H3.
What are the key properties of 1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine?
1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine has a molecular weight of 317.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine is sourced from PubChem (CID 59452871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).