(4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate

C29H34N4O5 — CID 45104762

IUPAC(4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C29H34N4O5/c1-30(2)24-9-5-21(6-10-24)29(35,22-7-11-25(12-8-22)31(3)4)23-17-19-32(20-18-23)28(34)38-27-15-13-26(14-16-27)33(36)37/h5-16,23,35H,17-20H2,1-4H3
InChIKeyPFCZHZXBHLCYQX-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.87
Rot. Bonds7

About (4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate

(4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 45104762) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate
PubChem CID45104762
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name(4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C29H34N4O5/c1-30(2)24-9-5-21(6-10-24)29(35,22-7-11-25(12-8-22)31(3)4)23-17-19-32(20-18-23)28(34)38-27-15-13-26(14-16-27)33(36)37/h5-16,23,35H,17-20H2,1-4H3
InChIKeyPFCZHZXBHLCYQX-UHFFFAOYSA-N
XLogP4.87
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate (CID 45104762) is (4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate is CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is PFCZHZXBHLCYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-30(2)24-9-5-21(6-10-24)29(35,22-7-11-25(12-8-22)31(3)4)23-17-19-32(20-18-23)28(34)38-27-15-13-26(14-16-27)33(36)37/h5-16,23,35H,17-20H2,1-4H3.
What are the key properties of (4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[bis[4-(dimethylamino)phenyl]-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 45104762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).