[2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene

C39H59N5O6 — CID 143294361

IUPAC[2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene
SMILESCCCOc1c(C)cc(C)cc1C.CN(CCc1ccccc1NC=O)C1CCN(C(=O)OCC(=O)N2CCN(C3CCOCC3)CC2)CC1
InChIInChI=1S/C27H41N5O5.C12H18O/c1-29(11-6-22-4-2-3-5-25(22)28-21-33)23-7-12-32(13-8-23)27(35)37-20-26(34)31-16-14-30(15-17-31)24-9-18-36-19-10-24;1-5-6-13-12-10(3)7-9(2)8-11(12)4/h2-5,21,23-24H,6-20H2,1H3,(H,28,33);7-8H,5-6H2,1-4H3
InChIKeyPNFIBAYDHSZNGT-UHFFFAOYSA-N
MW693.93 g/mol
LogP5.05
Rot. Bonds12

About [2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene

[2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene (PubChem CID 143294361) has the molecular formula C39H59N5O6 and a molecular weight of 693.93 g/mol. Its IUPAC name is [2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene.

Molecular Properties

Compound Name[2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene
PubChem CID143294361
Molecular FormulaC39H59N5O6
Molecular Weight693.93 g/mol
Exact Mass693.45
IUPAC Name[2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene
SMILESCCCOc1c(C)cc(C)cc1C.CN(CCc1ccccc1NC=O)C1CCN(C(=O)OCC(=O)N2CCN(C3CCOCC3)CC2)CC1
InChIInChI=1S/C27H41N5O5.C12H18O/c1-29(11-6-22-4-2-3-5-25(22)28-21-33)23-7-12-32(13-8-23)27(35)37-20-26(34)31-16-14-30(15-17-31)24-9-18-36-19-10-24;1-5-6-13-12-10(3)7-9(2)8-11(12)4/h2-5,21,23-24H,6-20H2,1H3,(H,28,33);7-8H,5-6H2,1-4H3
InChIKeyPNFIBAYDHSZNGT-UHFFFAOYSA-N
XLogP5.05
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(7-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)-6-oxopiperazin-2-yl)methoxy)-2,3,4,4a-tetrahydroquinolin-1(8aH)-yl)ethyl)acetamide
CID 52944649
N-(2-(7-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)piperazin-2-yl)methoxy)-2,3,4,4a-tetrahydroquinolin-1(8aH)-yl)ethyl)acetamide
CID 52949576
6-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)-6-oxopiperazin-2-yl)methoxy)-4-(3-methoxypropyl)-4,4a-dihydro-2H-benzo[b][1,4]oxazin-3(8aH)-one
CID 52950192
2-(2,4-dimethylphenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide
CID 2197251
N-(2-morpholin-4-ylphenyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 2677622
2-[[2-(2,6-dimethylphenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 25161575
6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-N-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]hexanamide
CID 134133483
N-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
CID 134136134
6-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-N-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]hexanamide
CID 134144864
2-(2,6-dimethylphenoxy)-N-[2-(1-piperidinyl)phenyl]acetamide
CID 24820023
2-[methyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 9409641
2-(2,4-dimethylphenoxy)-N-(2-morpholin-4-ylphenyl)acetamide
CID 757551

Frequently Asked Questions

What is the IUPAC name of [2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene?
The IUPAC name of [2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene (CID 143294361) is [2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene.
What is the SMILES notation for [2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene?
The canonical SMILES for [2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene is CCCOc1c(C)cc(C)cc1C.CN(CCc1ccccc1NC=O)C1CCN(C(=O)OCC(=O)N2CCN(C3CCOCC3)CC2)CC1.
What is the InChIKey of [2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene?
The InChIKey is PNFIBAYDHSZNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O5.C12H18O/c1-29(11-6-22-4-2-3-5-25(22)28-21-33)23-7-12-32(13-8-23)27(35)37-20-26(34)31-16-14-30(15-17-31)24-9-18-36-19-10-24;1-5-6-13-12-10(3)7-9(2)8-11(12)4/h2-5,21,23-24H,6-20H2,1H3,(H,28,33);7-8H,5-6H2,1-4H3.
What are the key properties of [2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene?
[2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene has a molecular weight of 693.93 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl] 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;1,3,5-trimethyl-2-propoxybenzene is sourced from PubChem (CID 143294361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).