2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

C36H41N5O5 — CID 173164596

IUPAC2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESO=C(CNCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1)c1cccc(C(=O)NCCNCc2ccco2)c1
InChIInChI=1S/C36H41N5O5/c42-34(29-13-9-14-30(25-29)35(43)39-19-18-37-26-31-15-10-23-45-31)27-38-20-24-46-36(44)41(40-21-7-2-8-22-40)33-17-6-5-16-32(33)28-11-3-1-4-12-28/h1,3-6,9-17,23,25,37-38H,2,7-8,18-22,24,26-27H2,(H,39,43)
InChIKeyUKZBXQXHJBJRRS-UHFFFAOYSA-N
MW623.75 g/mol
LogP5.28
Rot. Bonds15

About 2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (PubChem CID 173164596) has the molecular formula C36H41N5O5 and a molecular weight of 623.75 g/mol. Its IUPAC name is 2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.

Molecular Properties

Compound Name2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
PubChem CID173164596
Molecular FormulaC36H41N5O5
Molecular Weight623.75 g/mol
Exact Mass623.31
IUPAC Name2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESO=C(CNCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1)c1cccc(C(=O)NCCNCc2ccco2)c1
InChIInChI=1S/C36H41N5O5/c42-34(29-13-9-14-30(25-29)35(43)39-19-18-37-26-31-15-10-23-45-31)27-38-20-24-46-36(44)41(40-21-7-2-8-22-40)33-17-6-5-16-32(33)28-11-3-1-4-12-28/h1,3-6,9-17,23,25,37-38H,2,7-8,18-22,24,26-27H2,(H,39,43)
InChIKeyUKZBXQXHJBJRRS-UHFFFAOYSA-N
XLogP5.28
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(aminomethyl)benzoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173183282
[1-[2-[[2-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate
CID 69063917
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
[3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173196077
2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173143042
N-[2-(furan-2-ylmethylsulfamoyl)ethyl]-3-phenylbenzamide
CID 110345892
N-(furan-2-ylmethyl)-3-[[2-(furan-2-ylmethylamino)acetyl]amino]benzamide
CID 54818637
1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one
CID 109018638
N-(furan-2-ylmethyl)-2-(2-methoxyethylamino)acetamide
CID 3229603
(N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid
CID 69060443
N-(furan-2-ylmethyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 53150001
1-(2,3-dihydro-1H-inden-5-yl)-2-(furan-2-ylmethylamino)ethanone
CID 82102295

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The IUPAC name of 2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (CID 173164596) is 2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.
What is the SMILES notation for 2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The canonical SMILES for 2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is O=C(CNCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1)c1cccc(C(=O)NCCNCc2ccco2)c1.
What is the InChIKey of 2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The InChIKey is UKZBXQXHJBJRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O5/c42-34(29-13-9-14-30(25-29)35(43)39-19-18-37-26-31-15-10-23-45-31)27-38-20-24-46-36(44)41(40-21-7-2-8-22-40)33-17-6-5-16-32(33)28-11-3-1-4-12-28/h1,3-6,9-17,23,25,37-38H,2,7-8,18-22,24,26-27H2,(H,39,43).
What are the key properties of 2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate has a molecular weight of 623.75 g/mol, XLogP of 5.28, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is sourced from PubChem (CID 173164596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).