N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen

C32H48N4O3S — CID 153332312

IUPACN-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen
SMILESCCNCC[C@@H](Oc1ccccc1NCOCCN1CCC(N(C(=O)CC)c2ccccc2)CC1)c1cccs1.[H][H].[H][H]
InChIInChI=1S/C32H44N4O3S.2H2/c1-3-32(37)36(26-11-6-5-7-12-26)27-17-20-35(21-18-27)22-23-38-25-34-28-13-8-9-14-29(28)39-30(16-19-33-4-2)31-15-10-24-40-31;;/h5-15,24,27,30,33-34H,3-4,16-23,25H2,1-2H3;2*1H/t30-;;/m1../s1
InChIKeyPBVWQYFRAXGTCO-ZHXNKHNVSA-N
MW568.83 g/mol
LogP6.65
Rot. Bonds16

About N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen

N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen (PubChem CID 153332312) has the molecular formula C32H48N4O3S and a molecular weight of 568.83 g/mol. Its IUPAC name is N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen
PubChem CID153332312
Molecular FormulaC32H48N4O3S
Molecular Weight568.83 g/mol
Exact Mass568.34
IUPAC NameN-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen
SMILESCCNCC[C@@H](Oc1ccccc1NCOCCN1CCC(N(C(=O)CC)c2ccccc2)CC1)c1cccs1.[H][H].[H][H]
InChIInChI=1S/C32H44N4O3S.2H2/c1-3-32(37)36(26-11-6-5-7-12-26)27-17-20-35(21-18-27)22-23-38-25-34-28-13-8-9-14-29(28)39-30(16-19-33-4-2)31-15-10-24-40-31;;/h5-15,24,27,30,33-34H,3-4,16-23,25H2,1-2H3;2*1H/t30-;;/m1../s1
InChIKeyPBVWQYFRAXGTCO-ZHXNKHNVSA-N
XLogP6.65
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.83
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen?
The IUPAC name of N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen (CID 153332312) is N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen.
What is the SMILES notation for N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen?
The canonical SMILES for N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen is CCNCC[C@@H](Oc1ccccc1NCOCCN1CCC(N(C(=O)CC)c2ccccc2)CC1)c1cccs1.[H][H].[H][H].
What is the InChIKey of N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen?
The InChIKey is PBVWQYFRAXGTCO-ZHXNKHNVSA-N. The full InChI is InChI=1S/C32H44N4O3S.2H2/c1-3-32(37)36(26-11-6-5-7-12-26)27-17-20-35(21-18-27)22-23-38-25-34-28-13-8-9-14-29(28)39-30(16-19-33-4-2)31-15-10-24-40-31;;/h5-15,24,27,30,33-34H,3-4,16-23,25H2,1-2H3;2*1H/t30-;;/m1../s1.
What are the key properties of N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen?
N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen has a molecular weight of 568.83 g/mol, XLogP of 6.65, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[2-[(1R)-3-(ethylamino)-1-thiophen-2-ylpropoxy]anilino]methoxy]ethyl]piperidin-4-yl]-N-phenylpropanamide;molecular hydrogen is sourced from PubChem (CID 153332312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).