(4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate

C19H21N3O5 — CID 45104954

IUPAC(4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O5/c1-26-17-6-2-15(3-7-17)14-20-10-12-21(13-11-20)19(23)27-18-8-4-16(5-9-18)22(24)25/h2-9H,10-14H2,1H3
InChIKeyNDVIGXHZJAFVKL-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.92
Rot. Bonds5

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

(4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 45104954) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID45104954
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O5/c1-26-17-6-2-15(3-7-17)14-20-10-12-21(13-11-20)19(23)27-18-8-4-16(5-9-18)22(24)25/h2-9H,10-14H2,1H3
InChIKeyNDVIGXHZJAFVKL-UHFFFAOYSA-N
XLogP2.92
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.92
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
(S)-4-(1-(methylamino)-3-(4-nitrophenoxy)propyl)phenyl dimethylcarbamate
CID 6918635
1-Methyl-4-[4-(4-nitrophenoxy)benzoyl]piperazine
CID 2233604
[1,4'] Bipiperidinyl-1'-carboxylic acid 4-nitrophenylester
CID 5459455
Dimethyl-carbamic acid (R)-2-methyl-1-[2-(4-nitro-phenoxy)-ethyl]-2,3-dihydro-1H-benzo[c]azepin-7-yl ester
CID 11762106
[2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 17862022
4-Nitrophenyl 4-(Hydroxydiphenylmethyl)piperidine-1-carboxylate
CID 45104437
4-Nitrophenyl 4-Benzylpiperazine-1-carboxylate
CID 45104861
[4-[1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 57518900
[(1S)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepin-7-yl] N,N-dimethylcarbamate;hydrochloride
CID 68818600
[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818703
[4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68822327

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate (CID 45104954) is (4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate is COc1ccc(CN2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of (4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is NDVIGXHZJAFVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-17-6-2-15(3-7-17)14-20-10-12-21(13-11-20)19(23)27-18-8-4-16(5-9-18)22(24)25/h2-9H,10-14H2,1H3.
What are the key properties of (4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate?
(4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 45104954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).