4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide

About 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide

4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide (PubChem CID 10166934) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name	4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide
PubChem CID	10166934
Molecular Formula	C33H42N4O5
Molecular Weight	574.72 g/mol
Exact Mass	574.32
IUPAC Name	4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide
SMILES	Cc1ccc(C(=O)CCNC(=O)N2CCC(Nc3ccc(CCNC[C@H](O)COc4ccc(O)cc4)cc3)CC2)cc1
InChI	InChI=1S/C33H42N4O5/c1-24-2-6-26(7-3-24)32(40)15-19-35-33(41)37-20-16-28(17-21-37)36-27-8-4-25(5-9-27)14-18-34-22-30(39)23-42-31-12-10-29(38)11-13-31/h2-13,28,30,34,36,38-39H,14-23H2,1H3,(H,35,41)/t30-/m0/s1
InChIKey	VCKDSAJUTOKZAM-PMERELPUSA-N
XLogP	4.13
TPSA	123.16 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide?

The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide (CID 10166934) is 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide is Cc1ccc(C(=O)CCNC(=O)N2CCC(Nc3ccc(CCNC[C@H](O)COc4ccc(O)cc4)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide?

The InChIKey is VCKDSAJUTOKZAM-PMERELPUSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-24-2-6-26(7-3-24)32(40)15-19-35-33(41)37-20-16-28(17-21-37)36-27-8-4-25(5-9-27)14-18-34-22-30(39)23-42-31-12-10-29(38)11-13-31/h2-13,28,30,34,36,38-39H,14-23H2,1H3,(H,35,41)/t30-/m0/s1.

What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide?

4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide has a molecular weight of 574.72 g/mol, XLogP of 4.13, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide is sourced from PubChem (CID 10166934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).