2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

C37H42N4O4 — CID 173196455

IUPAC2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESO=C(CCc1ccc(CNCc2ccc(O)cc2)cc1)NCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C37H42N4O4/c42-33-20-17-31(18-21-33)28-38-27-30-15-13-29(14-16-30)19-22-36(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/h1,3-6,9-18,20-21,38,42H,2,7-8,19,22-28H2,(H,39,43)
InChIKeyITSYUKZNEWDRKU-UHFFFAOYSA-N
MW606.77 g/mol
LogP6.44
Rot. Bonds13

About 2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate

2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (PubChem CID 173196455) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.

Molecular Properties

Compound Name2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
PubChem CID173196455
Molecular FormulaC37H42N4O4
Molecular Weight606.77 g/mol
Exact Mass606.32
IUPAC Name2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESO=C(CCc1ccc(CNCc2ccc(O)cc2)cc1)NCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C37H42N4O4/c42-33-20-17-31(18-21-33)28-38-27-30-15-13-29(14-16-30)19-22-36(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/h1,3-6,9-18,20-21,38,42H,2,7-8,19,22-28H2,(H,39,43)
InChIKeyITSYUKZNEWDRKU-UHFFFAOYSA-N
XLogP6.44
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 ≤ 56.44
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-[[2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173196444
2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173143108
[3-[[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173196077
benzyl N-(2-iodophenyl)-N-piperidin-1-ylcarbamate
CID 165178384
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 124846032
N-ethyl-3-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]propanamide
CID 173196459
3-(4-hydroxyphenyl)-N-[3-[4-[3-[3-(4-hydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide
CID 101370520
N-[2-(azepan-1-ylsulfonyl)ethyl]-3-phenylpropanamide
CID 110346023
[1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11853753
2-[3-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 139963138
5-[3-(4-hydroxyphenyl)propanoylamino]pentanamide
CID 130436786
N-[2-(dimethylamino)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 11960750

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The IUPAC name of 2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (CID 173196455) is 2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.
What is the SMILES notation for 2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The canonical SMILES for 2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is O=C(CCc1ccc(CNCc2ccc(O)cc2)cc1)NCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1.
What is the InChIKey of 2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The InChIKey is ITSYUKZNEWDRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4/c42-33-20-17-31(18-21-33)28-38-27-30-15-13-29(14-16-30)19-22-36(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/h1,3-6,9-18,20-21,38,42H,2,7-8,19,22-28H2,(H,39,43).
What are the key properties of 2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate has a molecular weight of 606.77 g/mol, XLogP of 6.44, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is sourced from PubChem (CID 173196455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).