(2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid

C19H29N3O4 — CID 95539392

IUPAC(2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2OCCCN2CCOCC2)CCN1
InChIInChI=1S/C19H29N3O4/c23-19(24)17-15-22(8-6-20-17)14-16-4-1-2-5-18(16)26-11-3-7-21-9-12-25-13-10-21/h1-2,4-5,17,20H,3,6-15H2,(H,23,24)/t17-/m0/s1
InChIKeyMCDOPKBBJQURMT-KRWDZBQOSA-N
MW363.46 g/mol
LogP0.65
Rot. Bonds8

About (2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid

(2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid (PubChem CID 95539392) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid
PubChem CID95539392
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2OCCCN2CCOCC2)CCN1
InChIInChI=1S/C19H29N3O4/c23-19(24)17-15-22(8-6-20-17)14-16-4-1-2-5-18(16)26-11-3-7-21-9-12-25-13-10-21/h1-2,4-5,17,20H,3,6-15H2,(H,23,24)/t17-/m0/s1
InChIKeyMCDOPKBBJQURMT-KRWDZBQOSA-N
XLogP0.65
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane
CID 99945435
4-[3-[2-(3-morpholin-4-ylpropoxy)phenyl]propyl]morpholine
CID 170869645
(3S)-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99927491
4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384911
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621
2-[2-(2-morpholin-4-ylethoxy)phenyl]ethanol
CID 107713272
2-(6-morpholin-4-ylhexoxy)phenol
CID 10149383
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
2-(8-morpholin-4-yloctoxy)phenol
CID 10193177
[2-(3-morpholin-4-ylpropoxy)phenyl]-(oxan-4-yl)methanone
CID 137338787
4-[4-(2-propoxyphenoxy)butyl]morpholine;hydrochloride
CID 2994701
3-[2-(3-morpholin-4-ylpropyl)phenoxy]propyl-triphenylphosphanium
CID 170869428

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid (CID 95539392) is (2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccccc2OCCCN2CCOCC2)CCN1.
What is the InChIKey of (2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid?
The InChIKey is MCDOPKBBJQURMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O4/c23-19(24)17-15-22(8-6-20-17)14-16-4-1-2-5-18(16)26-11-3-7-21-9-12-25-13-10-21/h1-2,4-5,17,20H,3,6-15H2,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid?
(2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 95539392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).