6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one

C24H39N3O3 — CID 70244839

IUPAC6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one
SMILESCC(=O)CCCCc1ccc(OCCCN2CCN(C(=O)[C@H](N)C(C)C)CC2)cc1
InChIInChI=1S/C24H39N3O3/c1-19(2)23(25)24(29)27-16-14-26(15-17-27)13-6-18-30-22-11-9-21(10-12-22)8-5-4-7-20(3)28/h9-12,19,23H,4-8,13-18,25H2,1-3H3/t23-/m1/s1
InChIKeyMTTPMVUDGBHCPL-HSZRJFAPSA-N
MW417.59 g/mol
LogP2.88
Rot. Bonds12

About 6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one

6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one (PubChem CID 70244839) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one.

Molecular Properties

Compound Name6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one
PubChem CID70244839
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Name6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one
SMILESCC(=O)CCCCc1ccc(OCCCN2CCN(C(=O)[C@H](N)C(C)C)CC2)cc1
InChIInChI=1S/C24H39N3O3/c1-19(2)23(25)24(29)27-16-14-26(15-17-27)13-6-18-30-22-11-9-21(10-12-22)8-5-4-7-20(3)28/h9-12,19,23H,4-8,13-18,25H2,1-3H3/t23-/m1/s1
InChIKeyMTTPMVUDGBHCPL-HSZRJFAPSA-N
XLogP2.88
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one with MolForge

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Related Compounds

(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
CID 102463540
4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butan-2-one;hydrochloride
CID 2993897
6-[4-(3-piperidin-1-ylpropoxy)phenyl]hexanoic acid
CID 142626546
16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
CID 87414721
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
6-(4-butylphenoxy)hexan-2-one
CID 115492852
4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
CID 61493668
[(2R)-1-[4-[3-(4-acetylphenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70034589
3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one
CID 120502550
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70031570
2-amino-1-[4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 18540089

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one?
The IUPAC name of 6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one (CID 70244839) is 6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one.
What is the SMILES notation for 6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one?
The canonical SMILES for 6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one is CC(=O)CCCCc1ccc(OCCCN2CCN(C(=O)[C@H](N)C(C)C)CC2)cc1.
What is the InChIKey of 6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one?
The InChIKey is MTTPMVUDGBHCPL-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-19(2)23(25)24(29)27-16-14-26(15-17-27)13-6-18-30-22-11-9-21(10-12-22)8-5-4-7-20(3)28/h9-12,19,23H,4-8,13-18,25H2,1-3H3/t23-/m1/s1.
What are the key properties of 6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one?
6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one has a molecular weight of 417.59 g/mol, XLogP of 2.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one is sourced from PubChem (CID 70244839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).