N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide

C32H56N4O9 — CID 66790389

IUPACN-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide
SMILESCCCC(=O)NCCOC(OCCNC(=O)CCN1CCN(C)CC1)c1cccc(OCCOCCOCCOCCOC)c1
InChIInChI=1S/C32H56N4O9/c1-4-6-30(37)33-10-17-44-32(45-18-11-34-31(38)9-12-36-15-13-35(2)14-16-36)28-7-5-8-29(27-28)43-26-25-42-24-23-41-22-21-40-20-19-39-3/h5,7-8,27,32H,4,6,9-26H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyRUUNGOZBVAECNX-UHFFFAOYSA-N
MW640.82 g/mol
LogP1.46
Rot. Bonds27

About N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide

N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide (PubChem CID 66790389) has the molecular formula C32H56N4O9 and a molecular weight of 640.82 g/mol. Its IUPAC name is N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide
PubChem CID66790389
Molecular FormulaC32H56N4O9
Molecular Weight640.82 g/mol
Exact Mass640.40
IUPAC NameN-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide
SMILESCCCC(=O)NCCOC(OCCNC(=O)CCN1CCN(C)CC1)c1cccc(OCCOCCOCCOCCOC)c1
InChIInChI=1S/C32H56N4O9/c1-4-6-30(37)33-10-17-44-32(45-18-11-34-31(38)9-12-36-15-13-35(2)14-16-36)28-7-5-8-29(27-28)43-26-25-42-24-23-41-22-21-40-20-19-39-3/h5,7-8,27,32H,4,6,9-26H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyRUUNGOZBVAECNX-UHFFFAOYSA-N
XLogP1.46
TPSA129.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]ethyl]butanamide;molecular hydrogen
CID 155582806
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030502
N-(2-methoxyethyl)-2-[3-[1-(propylamino)ethyl]phenoxy]acetamide
CID 61487649
3-(4-methylpiperazin-1-yl)-N-propylpropanamide
CID 109011333
1-methyl-4-[2-(3-propan-2-ylphenoxy)ethyl]piperazine
CID 59135331
N-[2-(3-ethoxyphenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112972956
3-(azepan-1-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 109031021
(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7165456
N-ethyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanamine
CID 82888041
3-(3-methoxyphenoxy)-N-(2-piperidin-1-ylethyl)propanamide
CID 153319158
3-(4-acetylpiperazin-1-yl)-N-(2-methoxyethyl)propanamide
CID 109014994

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide?
The IUPAC name of N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide (CID 66790389) is N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide.
What is the SMILES notation for N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide?
The canonical SMILES for N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide is CCCC(=O)NCCOC(OCCNC(=O)CCN1CCN(C)CC1)c1cccc(OCCOCCOCCOCCOC)c1.
What is the InChIKey of N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide?
The InChIKey is RUUNGOZBVAECNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N4O9/c1-4-6-30(37)33-10-17-44-32(45-18-11-34-31(38)9-12-36-15-13-35(2)14-16-36)28-7-5-8-29(27-28)43-26-25-42-24-23-41-22-21-40-20-19-39-3/h5,7-8,27,32H,4,6,9-26H2,1-3H3,(H,33,37)(H,34,38).
What are the key properties of N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide?
N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide has a molecular weight of 640.82 g/mol, XLogP of 1.46, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]ethoxy]methoxy]ethyl]butanamide is sourced from PubChem (CID 66790389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).