4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

C32H35N4O4- — CID 22128269

IUPAC4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCN(CCCOCc1ccccc1)c1ncc(C2CCN(C(=O)[O-])CC2OCc2ccc3ccccc3c2)cn1
InChIInChI=1S/C32H36N4O4/c1-35(15-7-17-39-22-24-8-3-2-4-9-24)31-33-19-28(20-34-31)29-14-16-36(32(37)38)21-30(29)40-23-25-12-13-26-10-5-6-11-27(26)18-25/h2-6,8-13,18-20,29-30H,7,14-17,21-23H2,1H3,(H,37,38)/p-1
InChIKeyHVGXLAVMGMIYNH-UHFFFAOYSA-M
MW539.66 g/mol
LogP4.39
Rot. Bonds11

About 4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (PubChem CID 22128269) has the molecular formula C32H35N4O4- and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
PubChem CID22128269
Molecular FormulaC32H35N4O4-
Molecular Weight539.66 g/mol
Exact Mass539.27
IUPAC Name4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCN(CCCOCc1ccccc1)c1ncc(C2CCN(C(=O)[O-])CC2OCc2ccc3ccccc3c2)cn1
InChIInChI=1S/C32H36N4O4/c1-35(15-7-17-39-22-24-8-3-2-4-9-24)31-33-19-28(20-34-31)29-14-16-36(32(37)38)21-30(29)40-23-25-12-13-26-10-5-6-11-27(26)18-25/h2-6,8-13,18-20,29-30H,7,14-17,21-23H2,1H3,(H,37,38)/p-1
InChIKeyHVGXLAVMGMIYNH-UHFFFAOYSA-M
XLogP4.39
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22127382
4-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128440
4-[4-[2-(2-methoxy-2-phenylacetyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128032
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 22128788
3-(naphthalen-2-ylmethoxy)-4-[4-(pyridin-2-ylcarbamoyloxy)phenyl]piperidine-1-carboxylate
CID 22126356

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of 4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (CID 22128269) is 4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for 4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for 4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is CN(CCCOCc1ccccc1)c1ncc(C2CCN(C(=O)[O-])CC2OCc2ccc3ccccc3c2)cn1.
What is the InChIKey of 4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is HVGXLAVMGMIYNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H36N4O4/c1-35(15-7-17-39-22-24-8-3-2-4-9-24)31-33-19-28(20-34-31)29-14-16-36(32(37)38)21-30(29)40-23-25-12-13-26-10-5-6-11-27(26)18-25/h2-6,8-13,18-20,29-30H,7,14-17,21-23H2,1H3,(H,37,38)/p-1.
What are the key properties of 4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 539.66 g/mol, XLogP of 4.39, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(3-phenylmethoxypropyl)amino]pyrimidin-5-yl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 22128269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).