1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol

C18H21ClN4O3 — CID 133326381

IUPAC1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2CN2CCC(O)CC2)c(Cl)c1
InChIInChI=1S/C18H21ClN4O3/c19-17-9-15(23(25)26)11-21-18(17)20-10-13-3-1-2-4-14(13)12-22-7-5-16(24)6-8-22/h1-4,9,11,16,24H,5-8,10,12H2,(H,20,21)
InChIKeyGYIVPAURBDQNRU-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.21
Rot. Bonds6

About 1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol

1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol (PubChem CID 133326381) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
PubChem CID133326381
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2CN2CCC(O)CC2)c(Cl)c1
InChIInChI=1S/C18H21ClN4O3/c19-17-9-15(23(25)26)11-21-18(17)20-10-13-3-1-2-4-14(13)12-22-7-5-16(24)6-8-22/h1-4,9,11,16,24H,5-8,10,12H2,(H,20,21)
InChIKeyGYIVPAURBDQNRU-UHFFFAOYSA-N
XLogP3.21
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.21
H-Bond Donors ≤ 52
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

1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol
CID 133438068
3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine
CID 133293288
3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine
CID 133380325
1-[[2-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133403510
N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 79535255
N-[[2-(aminomethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 62950842
[5-chloro-6-[(2-nitrophenyl)methylamino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 133273334
N-(2-benzylsulfinylethyl)-3-chloro-5-nitropyridin-2-amine
CID 133309437
3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439643
[1-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]cyclopropyl]methanol
CID 103721042
methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460264

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol (CID 133326381) is 1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol is O=[N+]([O-])c1cnc(NCc2ccccc2CN2CCC(O)CC2)c(Cl)c1.
What is the InChIKey of 1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol?
The InChIKey is GYIVPAURBDQNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c19-17-9-15(23(25)26)11-21-18(17)20-10-13-3-1-2-4-14(13)12-22-7-5-16(24)6-8-22/h1-4,9,11,16,24H,5-8,10,12H2,(H,20,21).
What are the key properties of 1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol?
1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol has a molecular weight of 376.84 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 133326381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).