4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid

C19H29ClN2O4 — CID 122127082

IUPAC4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(OCCN2CCOCC2)c(Cl)c1)C(=O)O
InChIInChI=1S/C19H29ClN2O4/c1-19(2,18(23)24)5-6-21-14-15-3-4-17(16(20)13-15)26-12-9-22-7-10-25-11-8-22/h3-4,13,21H,5-12,14H2,1-2H3,(H,23,24)
InChIKeyXCMJMAVJDSHHFY-UHFFFAOYSA-N
MW384.90 g/mol
LogP2.64
Rot. Bonds10

About 4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid

4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127082) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is 4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127082
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC Name4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(OCCN2CCOCC2)c(Cl)c1)C(=O)O
InChIInChI=1S/C19H29ClN2O4/c1-19(2,18(23)24)5-6-21-14-15-3-4-17(16(20)13-15)26-12-9-22-7-10-25-11-8-22/h3-4,13,21H,5-12,14H2,1-2H3,(H,23,24)
InChIKeyXCMJMAVJDSHHFY-UHFFFAOYSA-N
XLogP2.64
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241559
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 17159849
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17159776
3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122047210
4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126744
N-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-methoxy-1H-1,2,4-triazol-5-amine
CID 154754908
cesium;2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoic acid;hydride
CID 173253218
methyl 2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoate;hydrochloride
CID 70084406
4-(2,4-dichlorophenoxy)-N-(2-morpholin-4-ylethyl)butanamide
CID 4156120
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)urea
CID 108882401
4-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361187
1-[(3-chloro-4-methoxyphenyl)methylamino]-2-methyl-3-morpholin-4-ylpropan-2-ol
CID 111468274

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid (CID 122127082) is 4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1ccc(OCCN2CCOCC2)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is XCMJMAVJDSHHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O4/c1-19(2,18(23)24)5-6-21-14-15-3-4-17(16(20)13-15)26-12-9-22-7-10-25-11-8-22/h3-4,13,21H,5-12,14H2,1-2H3,(H,23,24).
What are the key properties of 4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 384.90 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).