2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

C37H42N4O4 — CID 173196444

IUPAC2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESO=C(Cc1ccc(CNCCc2ccc(O)cc2)cc1)NCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C37H42N4O4/c42-33-19-17-29(18-20-33)21-22-38-28-31-15-13-30(14-16-31)27-36(43)39-23-26-45-37(44)41(40-24-7-2-8-25-40)35-12-6-5-11-34(35)32-9-3-1-4-10-32/h1,3-6,9-20,38,42H,2,7-8,21-28H2,(H,39,43)
InChIKeySMEOTIQSHNEFLZ-UHFFFAOYSA-N
MW606.77 g/mol
LogP6.09
Rot. Bonds13

About 2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (PubChem CID 173196444) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.

Molecular Properties

Compound Name2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
PubChem CID173196444
Molecular FormulaC37H42N4O4
Molecular Weight606.77 g/mol
Exact Mass606.32
IUPAC Name2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESO=C(Cc1ccc(CNCCc2ccc(O)cc2)cc1)NCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C37H42N4O4/c42-33-19-17-29(18-20-33)21-22-38-28-31-15-13-30(14-16-31)27-36(43)39-23-26-45-37(44)41(40-24-7-2-8-25-40)35-12-6-5-11-34(35)32-9-3-1-4-10-32/h1,3-6,9-20,38,42H,2,7-8,21-28H2,(H,39,43)
InChIKeySMEOTIQSHNEFLZ-UHFFFAOYSA-N
XLogP6.09
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173196455
2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173143108
2-[methyl-[3-[4-(methylaminomethyl)phenyl]propanoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173143042
[3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173196077
2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173164596
2-[3-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 139963138
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 11857553
benzyl N-(2-iodophenyl)-N-piperidin-1-ylcarbamate
CID 165178384
(N-[1-[2-[[3-[2-[(4-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid
CID 69060443
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
(N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid
CID 69063120
2-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]ethanamine
CID 55378279

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The IUPAC name of 2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (CID 173196444) is 2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.
What is the SMILES notation for 2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The canonical SMILES for 2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is O=C(Cc1ccc(CNCCc2ccc(O)cc2)cc1)NCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1.
What is the InChIKey of 2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The InChIKey is SMEOTIQSHNEFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4/c42-33-19-17-29(18-20-33)21-22-38-28-31-15-13-30(14-16-31)27-36(43)39-23-26-45-37(44)41(40-24-7-2-8-25-40)35-12-6-5-11-34(35)32-9-3-1-4-10-32/h1,3-6,9-20,38,42H,2,7-8,21-28H2,(H,39,43).
What are the key properties of 2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate has a molecular weight of 606.77 g/mol, XLogP of 6.09, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is sourced from PubChem (CID 173196444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).