4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol

C18H19ClN4O5 — CID 97010889

IUPAC4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19ClN4O5/c19-13-3-6-18(24)12(8-13)10-21-7-1-2-14(11-21)20-16-5-4-15(22(25)26)9-17(16)23(27)28/h3-6,8-9,14,20,24H,1-2,7,10-11H2/t14-/m0/s1
InChIKeyPYQPPBKMSXWEBW-AWEZNQCLSA-N
MW406.83 g/mol
LogP3.94
Rot. Bonds6

About 4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol

4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol (PubChem CID 97010889) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is 4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol
PubChem CID97010889
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Name4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol
SMILESO=[N+]([O-])c1ccc(N[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19ClN4O5/c19-13-3-6-18(24)12(8-13)10-21-7-1-2-14(11-21)20-16-5-4-15(22(25)26)9-17(16)23(27)28/h3-6,8-9,14,20,24H,1-2,7,10-11H2/t14-/m0/s1
InChIKeyPYQPPBKMSXWEBW-AWEZNQCLSA-N
XLogP3.94
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
CID 61478265
1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 62546893
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 167826554
4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 136585433
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one
CID 146104501
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol (CID 97010889) is 4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol is O=[N+]([O-])c1ccc(N[C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol?
The InChIKey is PYQPPBKMSXWEBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c19-13-3-6-18(24)12(8-13)10-21-7-1-2-14(11-21)20-16-5-4-15(22(25)26)9-17(16)23(27)28/h3-6,8-9,14,20,24H,1-2,7,10-11H2/t14-/m0/s1.
What are the key properties of 4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol?
4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol has a molecular weight of 406.83 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 97010889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).