N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine

C18H22FN5O2 — CID 133294018

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H22FN5O2/c19-15-5-1-2-6-16(15)23-13-11-22(12-14-23)10-4-9-21-18-17(24(25)26)7-3-8-20-18/h1-3,5-8H,4,9-14H2,(H,20,21)
InChIKeyLMBOZRJAIKOROY-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.75
Rot. Bonds7

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine (PubChem CID 133294018) has the molecular formula C18H22FN5O2 and a molecular weight of 359.40 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine
PubChem CID133294018
Molecular FormulaC18H22FN5O2
Molecular Weight359.40 g/mol
Exact Mass359.18
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H22FN5O2/c19-15-5-1-2-6-16(15)23-13-11-22(12-14-23)10-4-9-21-18-17(24(25)26)7-3-8-20-18/h1-3,5-8H,4,9-14H2,(H,20,21)
InChIKeyLMBOZRJAIKOROY-UHFFFAOYSA-N
XLogP2.75
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-nitro-N-(5-piperidin-1-ylpentyl)pyridin-2-amine
CID 11361048
2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003510
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133321160
6-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine
CID 110184363
3-nitro-N-(3-pyrazol-1-ylpropyl)pyridin-2-amine
CID 112684451
4-fluoro-2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003448
N'-tert-butyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390044
N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 52664309
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]thieno[2,3-d]pyrimidin-4-amine
CID 133294022
1-[3-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 3865579
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
CID 23494553
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine (CID 133294018) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1NCCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine?
The InChIKey is LMBOZRJAIKOROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c19-15-5-1-2-6-16(15)23-13-11-22(12-14-23)10-4-9-21-18-17(24(25)26)7-3-8-20-18/h1-3,5-8H,4,9-14H2,(H,20,21).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine has a molecular weight of 359.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133294018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).