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

C27H28N2O6 — CID 45104537

IUPAC(4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C27H28N2O6/c1-33-23-9-3-19(4-10-23)26(20-5-11-24(34-2)12-6-20)21-15-17-28(18-16-21)27(30)35-25-13-7-22(8-14-25)29(31)32/h3-14,21,26H,15-18H2,1-2H3
InChIKeyXHDJSUKDEMSOOA-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.65
Rot. Bonds7

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

(4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate (PubChem CID 45104537) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate
PubChem CID45104537
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name(4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C27H28N2O6/c1-33-23-9-3-19(4-10-23)26(20-5-11-24(34-2)12-6-20)21-15-17-28(18-16-21)27(30)35-25-13-7-22(8-14-25)29(31)32/h3-14,21,26H,15-18H2,1-2H3
InChIKeyXHDJSUKDEMSOOA-UHFFFAOYSA-N
XLogP5.65
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.65
H-Bond Donors ≤ 50
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

Jzl-195
CID 46232606
Dimethyl-carbamic acid (R)-2-methyl-1-[2-(4-nitro-phenoxy)-ethyl]-2,3-dihydro-1H-benzo[c]azepin-7-yl ester
CID 11762106
3-Benzhydryl-1-(2-methoxy-5-nitrobenzyl)-4-piperidinone
CID 23025481
4-Nitrophenyl 4-(Hydroxydiphenylmethyl)piperidine-1-carboxylate
CID 45104437
4-Nitrophenyl 4-Benzylpiperazine-1-carboxylate
CID 45104861
4-Nitrophenyl 4-(bis(4-fluorophenyl)methyl)piperazine-1-carboxylate
CID 25021166
4-Nitrophenyl 4-(hydroxybis(4-methoxyphenyl)methyl)piperidine-1-carboxylate
CID 25021168
Ethyl 4-[3-[4-(2-nitrophenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335389
Ethyl 4-[3-[4-(4-nitrophenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335412
4-Nitrophenyl 4-(3-(3-(Trifluoromethyl)phenoxy)benzyl)piperazine-1-carboxylate
CID 45103520
4-Nitrophenyl 2,2-Diphenyl-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 45104535
4-Nitrophenyl 4-(Hydroxybis(3-methoxyphenyl)methyl)piperidine-1-carboxylate
CID 45104759

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate (CID 45104537) is (4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate is COc1ccc(C(c2ccc(OC)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is XHDJSUKDEMSOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-33-23-9-3-19(4-10-23)26(20-5-11-24(34-2)12-6-20)21-15-17-28(18-16-21)27(30)35-25-13-7-22(8-14-25)29(31)32/h3-14,21,26H,15-18H2,1-2H3.
What are the key properties of (4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[bis(4-methoxyphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 45104537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).