1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine

C19H22N2O3 — CID 135002955

IUPAC1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine
SMILESCOc1ccc(C(c2ccc([N+](=O)[O-])cc2)N2CCCCC2)cc1
InChIInChI=1S/C19H22N2O3/c1-24-18-11-7-16(8-12-18)19(20-13-3-2-4-14-20)15-5-9-17(10-6-15)21(22)23/h5-12,19H,2-4,13-14H2,1H3
InChIKeyNHHAKYCERPHCGX-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.18
Rot. Bonds5

About 1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine

1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine (PubChem CID 135002955) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine
PubChem CID135002955
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine
SMILESCOc1ccc(C(c2ccc([N+](=O)[O-])cc2)N2CCCCC2)cc1
InChIInChI=1S/C19H22N2O3/c1-24-18-11-7-16(8-12-18)19(20-13-3-2-4-14-20)15-5-9-17(10-6-15)21(22)23/h5-12,19H,2-4,13-14H2,1H3
InChIKeyNHHAKYCERPHCGX-UHFFFAOYSA-N
XLogP4.18
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-(4-methoxyphenyl)phenyl]-phenylmethyl]piperidine
CID 140569426
2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
CID 110830116
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
1-[1-(4-methoxyphenoxy)prop-2-enyl]-4-nitrobenzene
CID 132506412
2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
CID 46457579
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 46799901
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 71685553
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111292087
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine?
The IUPAC name of 1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine (CID 135002955) is 1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine?
The canonical SMILES for 1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine is COc1ccc(C(c2ccc([N+](=O)[O-])cc2)N2CCCCC2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine?
The InChIKey is NHHAKYCERPHCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-24-18-11-7-16(8-12-18)19(20-13-3-2-4-14-20)15-5-9-17(10-6-15)21(22)23/h5-12,19H,2-4,13-14H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine?
1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine has a molecular weight of 326.40 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine is sourced from PubChem (CID 135002955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).