methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate

C27H36N4O5 — CID 2766354

IUPACmethyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCCOc2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1
InChIInChI=1S/C27H36N4O5/c1-35-27(32)23-11-14-28(15-12-23)13-2-20-36-26-9-3-22(4-10-26)21-29-16-18-30(19-17-29)24-5-7-25(8-6-24)31(33)34/h3-10,23H,2,11-21H2,1H3
InChIKeyJDFGIAMGXCGAPW-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.57
Rot. Bonds10

About methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate

methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate (PubChem CID 2766354) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate
PubChem CID2766354
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Namemethyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCCOc2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1
InChIInChI=1S/C27H36N4O5/c1-35-27(32)23-11-14-28(15-12-23)13-2-20-36-26-9-3-22(4-10-26)21-29-16-18-30(19-17-29)24-5-7-25(8-6-24)31(33)34/h3-10,23H,2,11-21H2,1H3
InChIKeyJDFGIAMGXCGAPW-UHFFFAOYSA-N
XLogP3.57
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-(4-nitrophenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 2846057
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-ethyl-4-[3-(4-nitrophenoxy)propyl]piperazine;oxalic acid
CID 2961425
1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine
CID 13059006
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 41277702
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
[1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid
CID 174219760
methyl 1-[2-(4-fluorophenoxy)ethyl]piperidine-4-carboxylate
CID 60645154
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate (CID 2766354) is methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate is COC(=O)C1CCN(CCCOc2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1.
What is the InChIKey of methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate?
The InChIKey is JDFGIAMGXCGAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-35-27(32)23-11-14-28(15-12-23)13-2-20-36-26-9-3-22(4-10-26)21-29-16-18-30(19-17-29)24-5-7-25(8-6-24)31(33)34/h3-10,23H,2,11-21H2,1H3.
What are the key properties of methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate?
methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 2766354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).