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

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

4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide (PubChem CID 10303404) has the molecular formula C30H43N5O6 and a molecular weight of 569.70 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name	4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide
PubChem CID	10303404
Molecular Formula	C30H43N5O6
Molecular Weight	569.70 g/mol
Exact Mass	569.32
IUPAC Name	4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide
SMILES	O=C(CCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1)N1CCOCC1
InChI	InChI=1S/C30H43N5O6/c36-26-5-7-28(8-6-26)41-22-27(37)21-31-13-9-23-1-3-24(4-2-23)33-25-11-15-35(16-12-25)30(39)32-14-10-29(38)34-17-19-40-20-18-34/h1-8,25,27,31,33,36-37H,9-22H2,(H,32,39)/t27-/m0/s1
InChIKey	ZFYZRNOMWPCBLK-MHZLTWQESA-N
XLogP	1.80
TPSA	135.63 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide?

The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide (CID 10303404) is 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-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-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide is O=C(CCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1)N1CCOCC1.

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

The InChIKey is ZFYZRNOMWPCBLK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H43N5O6/c36-26-5-7-28(8-6-26)41-22-27(37)21-31-13-9-23-1-3-24(4-2-23)33-25-11-15-35(16-12-25)30(39)32-14-10-29(38)34-17-19-40-20-18-34/h1-8,25,27,31,33,36-37H,9-22H2,(H,32,39)/t27-/m0/s1.

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

4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide has a molecular weight of 569.70 g/mol, XLogP of 1.80, 13 rotatable bonds, 5 hydrogen bond donors, and 8 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-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide is sourced from PubChem (CID 10303404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).