N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine

C21H26ClN3O4 — CID 66537261

IUPACN-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine
SMILESCOc1cc(CNCC2CCNCC2)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26ClN3O4/c1-28-20-10-17(13-24-12-15-6-8-23-9-7-15)19(22)11-21(20)29-14-16-2-4-18(5-3-16)25(26)27/h2-5,10-11,15,23-24H,6-9,12-14H2,1H3
InChIKeySPKHKWCNTGHWBT-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.92
Rot. Bonds9

About N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine

N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine (PubChem CID 66537261) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine.

Molecular Properties

Compound NameN-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine
PubChem CID66537261
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC NameN-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine
SMILESCOc1cc(CNCC2CCNCC2)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26ClN3O4/c1-28-20-10-17(13-24-12-15-6-8-23-9-7-15)19(22)11-21(20)29-14-16-2-4-18(5-3-16)25(26)27/h2-5,10-11,15,23-24H,6-9,12-14H2,1H3
InChIKeySPKHKWCNTGHWBT-UHFFFAOYSA-N
XLogP3.92
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.92
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

N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529955
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66537524
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66537699
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine
CID 66537283
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 66531573
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66531518
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538134
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66537536
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538161
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
CID 17155046
[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol
CID 1315933
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclooctanamine
CID 66529406

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine?
The IUPAC name of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine (CID 66537261) is N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine.
What is the SMILES notation for N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine?
The canonical SMILES for N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine is COc1cc(CNCC2CCNCC2)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine?
The InChIKey is SPKHKWCNTGHWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-28-20-10-17(13-24-12-15-6-8-23-9-7-15)19(22)11-21(20)29-14-16-2-4-18(5-3-16)25(26)27/h2-5,10-11,15,23-24H,6-9,12-14H2,1H3.
What are the key properties of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine?
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine has a molecular weight of 419.91 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine is sourced from PubChem (CID 66537261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).