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

C31H38N4O4 — CID 173143108

IUPAC2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESO=C(Cc1ccc(CNCCO)cc1)NCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C31H38N4O4/c36-21-17-32-24-26-15-13-25(14-16-26)23-30(37)33-18-22-39-31(38)35(34-19-7-2-8-20-34)29-12-6-5-11-28(29)27-9-3-1-4-10-27/h1,3-6,9-16,32,36H,2,7-8,17-24H2,(H,33,37)
InChIKeyCYJRDSZEWRNBOR-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.14
Rot. Bonds12

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

2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (PubChem CID 173143108) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.

Molecular Properties

Compound Name2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
PubChem CID173143108
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Name2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
SMILESO=C(Cc1ccc(CNCCO)cc1)NCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C31H38N4O4/c36-21-17-32-24-26-15-13-25(14-16-26)23-30(37)33-18-22-39-31(38)35(34-19-7-2-8-20-34)29-12-6-5-11-28(29)27-9-3-1-4-10-27/h1,3-6,9-16,32,36H,2,7-8,17-24H2,(H,33,37)
InChIKeyCYJRDSZEWRNBOR-UHFFFAOYSA-N
XLogP4.14
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.14
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-[3-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]propanoylamino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173196455
2-[[4-(aminomethyl)benzoyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173183282
[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
2-[[2-[3-[2-(furan-2-ylmethylamino)ethylcarbamoyl]phenyl]-2-oxoethyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173164596
[3-[3-[ethyl-[(4-hydroxy-3-methoxyphenyl)methylamino]carbamoyl]anilino]-3-oxopropyl] N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate
CID 173185663
benzyl N-(2-iodophenyl)-N-piperidin-1-ylcarbamate
CID 165178384
N-(2-methoxyethyl)-2-(4-phenylphenyl)acetamide
CID 2094675
2-(benzylamino)-N-(2-methoxyethyl)acetamide
CID 54813572
2-[4-[[[2-(2-methoxyethylamino)-2-oxoethyl]amino]methyl]phenyl]acetic acid
CID 103263896
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The IUPAC name of 2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate (CID 173143108) is 2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate.
What is the SMILES notation for 2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The canonical SMILES for 2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is O=C(Cc1ccc(CNCCO)cc1)NCCOC(=O)N(c1ccccc1-c1ccccc1)N1CCCCC1.
What is the InChIKey of 2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
The InChIKey is CYJRDSZEWRNBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c36-21-17-32-24-26-15-13-25(14-16-26)23-30(37)33-18-22-39-31(38)35(34-19-7-2-8-20-34)29-12-6-5-11-28(29)27-9-3-1-4-10-27/h1,3-6,9-16,32,36H,2,7-8,17-24H2,(H,33,37).
What are the key properties of 2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate?
2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate has a molecular weight of 530.67 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]acetyl]amino]ethyl N-(2-phenylphenyl)-N-piperidin-1-ylcarbamate is sourced from PubChem (CID 173143108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).