(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one

C22H33N3O3 — CID 102463540

IUPAC(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIInChI=1S/C22H33N3O3/c1-16(2)20(23)22(27)25-13-11-24(12-14-25)10-3-15-28-19-8-6-18(7-9-19)21(26)17-4-5-17/h6-9,16-17,20H,3-5,10-15,23H2,1-2H3/t20-/m1/s1
InChIKeyKYQAFEJMVMAAJP-HXUWFJFHSA-N
MW387.52 g/mol
LogP2.18
Rot. Bonds9

About (2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one

(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 102463540) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID102463540
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIInChI=1S/C22H33N3O3/c1-16(2)20(23)22(27)25-13-11-24(12-14-25)10-3-15-28-19-8-6-18(7-9-19)21(26)17-4-5-17/h6-9,16-17,20H,3-5,10-15,23H2,1-2H3/t20-/m1/s1
InChIKeyKYQAFEJMVMAAJP-HXUWFJFHSA-N
XLogP2.18
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]butan-1-one
CID 70035392
4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 70032825
tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 102463532
[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 70032568
N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide
CID 18540008
6-[4-[3-[4-[(2R)-2-amino-3-methylbutanoyl]piperazin-1-yl]propoxy]phenyl]hexan-2-one
CID 70244839
[(2R)-5-(carbamoylamino)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid
CID 70032717
(2R)-2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylic acid
CID 70032354
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate
CID 91544974

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one (CID 102463540) is (2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1.
What is the InChIKey of (2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is KYQAFEJMVMAAJP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-16(2)20(23)22(27)25-13-11-24(12-14-25)10-3-15-28-19-8-6-18(7-9-19)21(26)17-4-5-17/h6-9,16-17,20H,3-5,10-15,23H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one?
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 387.52 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 102463540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).