N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine

C24H27N5O2 — CID 3066638

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H27N5O2/c30-29(31)23-19-25-12-11-22(23)26-13-14-27-15-17-28(18-16-27)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,19,24H,13-18H2,(H,25,26)
InChIKeySZAUXESEEKXQNE-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.81
Rot. Bonds8

About N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine

N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine (PubChem CID 3066638) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine
PubChem CID3066638
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H27N5O2/c30-29(31)23-19-25-12-11-22(23)26-13-14-27-15-17-28(18-16-27)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,19,24H,13-18H2,(H,25,26)
InChIKeySZAUXESEEKXQNE-UHFFFAOYSA-N
XLogP3.81
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.81
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

Zgwatinib
CID 50997095
N-cyclohexyl-3-nitropyridin-4-amine
CID 534612
4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-N-[(3,5-dimethylphenyl)methyl]pyridin-3-amine
CID 90070268
1-(4-Nitrophenyl)-4-(4-pyridinylmethyl)piperazine
CID 2845539
3-nitro-N-phenylpyridin-4-amine
CID 612005
3-(4-methylpiperazin-4-ium-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
CID 72200970
3-[5-(4-Nitrophenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
CID 122193505
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-(4-nitrophenyl)pyridin-3-amine
CID 145960262
4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline
CID 155536174
3-(4-Methylpiperazin-1-yl)-N-(3-nitrobenzyl)quinolin-5-amine
CID 50996924
3-(4-Ethylpiperazin-1-yl)-5-(3-nitrobenzylamino)-7-(trifluoromethyl)quinoline
CID 50997097
N-(2-nitro-5-piperazin-1-ylphenyl)-N-(pyridin-3-ylmethyl)amine
CID 2771422

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine (CID 3066638) is N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine is O=[N+]([O-])c1cnccc1NCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine?
The InChIKey is SZAUXESEEKXQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c30-29(31)23-19-25-12-11-22(23)26-13-14-27-15-17-28(18-16-27)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,19,24H,13-18H2,(H,25,26).
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine?
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine has a molecular weight of 417.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 3066638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).