5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol

C20H25ClN2O3 — CID 29180657

IUPAC5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol
SMILESCOc1ccc(N[C@@H]2CCCN(Cc3cc(OC)c(O)cc3Cl)C2)cc1
InChIInChI=1S/C20H25ClN2O3/c1-25-17-7-5-15(6-8-17)22-16-4-3-9-23(13-16)12-14-10-20(26-2)19(24)11-18(14)21/h5-8,10-11,16,22,24H,3-4,9,12-13H2,1-2H3/t16-/m1/s1
InChIKeySDYZWYMNLQJXRY-MRXNPFEDSA-N
MW376.88 g/mol
LogP4.14
Rot. Bonds6

About 5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol

5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol (PubChem CID 29180657) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol
PubChem CID29180657
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol
SMILESCOc1ccc(N[C@@H]2CCCN(Cc3cc(OC)c(O)cc3Cl)C2)cc1
InChIInChI=1S/C20H25ClN2O3/c1-25-17-7-5-15(6-8-17)22-16-4-3-9-23(13-16)12-14-10-20(26-2)19(24)11-18(14)21/h5-8,10-11,16,22,24H,3-4,9,12-13H2,1-2H3/t16-/m1/s1
InChIKeySDYZWYMNLQJXRY-MRXNPFEDSA-N
XLogP4.14
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 45208052
5-chloro-4-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 42526335
2-[[(3R)-3-(4-fluoroanilino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 25448122
5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol
CID 28736729
methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 126840899
N-[[(3R)-1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 42461029
N-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 172891896
1-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 75493797
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 93490651
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-phenylpiperidin-3-amine
CID 45174653
2-chloro-4-[[(3R)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-6-methoxyphenol
CID 25378499
5-[[(3R)-3-(3-fluoroanilino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 42457494

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol?
The IUPAC name of 5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol (CID 29180657) is 5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol is COc1ccc(N[C@@H]2CCCN(Cc3cc(OC)c(O)cc3Cl)C2)cc1.
What is the InChIKey of 5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol?
The InChIKey is SDYZWYMNLQJXRY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-25-17-7-5-15(6-8-17)22-16-4-3-9-23(13-16)12-14-10-20(26-2)19(24)11-18(14)21/h5-8,10-11,16,22,24H,3-4,9,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol?
5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol has a molecular weight of 376.88 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 29180657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).