(3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium

C22H29FN3O3+ — CID 9432269

IUPAC(3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1F
InChIInChI=1S/C22H28FN3O3/c1-16(25(2)15-17-4-9-21(28-3)20(23)14-17)22(27)24-18-5-7-19(8-6-18)26-10-12-29-13-11-26/h4-9,14,16H,10-13,15H2,1-3H3,(H,24,27)/p+1/t16-/m0/s1
InChIKeyDNLXXFDNGMESAO-INIZCTEOSA-O
MW402.49 g/mol
LogP1.71
Rot. Bonds7

About (3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium

(3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium (PubChem CID 9432269) has the molecular formula C22H29FN3O3+ and a molecular weight of 402.49 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium
PubChem CID9432269
Molecular FormulaC22H29FN3O3+
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1F
InChIInChI=1S/C22H28FN3O3/c1-16(25(2)15-17-4-9-21(28-3)20(23)14-17)22(27)24-18-5-7-19(8-6-18)26-10-12-29-13-11-26/h4-9,14,16H,10-13,15H2,1-3H3,(H,24,27)/p+1/t16-/m0/s1
InChIKeyDNLXXFDNGMESAO-INIZCTEOSA-O
XLogP1.71
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

(2S)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 9349342
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431823
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592727
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657581
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7261645
3-fluoro-4-methoxy-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]benzamide
CID 39939250
(2S)-2-(4-acetyl-2-methoxyphenoxy)-N-(4-morpholin-4-ylphenyl)propanamide
CID 7990427
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 7836603
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
CID 78875012
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054076

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium (CID 9432269) is (3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium is COc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is DNLXXFDNGMESAO-INIZCTEOSA-O. The full InChI is InChI=1S/C22H28FN3O3/c1-16(25(2)15-17-4-9-21(28-3)20(23)14-17)22(27)24-18-5-7-19(8-6-18)26-10-12-29-13-11-26/h4-9,14,16H,10-13,15H2,1-3H3,(H,24,27)/p+1/t16-/m0/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium?
(3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 402.49 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9432269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).