(2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide

C23H31N3O3 — CID 99972794

IUPAC(2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide
SMILESCC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C23H31N3O3/c1-4-20(29-22-8-6-5-7-21(22)28-3)23(27)24-17-18-9-11-19(12-10-18)26-15-13-25(2)14-16-26/h5-12,20H,4,13-17H2,1-3H3,(H,24,27)/t20-/m1/s1
InChIKeyIBAUMUNNGIUKDJ-HXUWFJFHSA-N
MW397.52 g/mol
LogP2.92
Rot. Bonds8

About (2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide

(2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide (PubChem CID 99972794) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide
PubChem CID99972794
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide
SMILESCC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C23H31N3O3/c1-4-20(29-22-8-6-5-7-21(22)28-3)23(27)24-17-18-9-11-19(12-10-18)26-15-13-25(2)14-16-26/h5-12,20H,4,13-17H2,1-3H3,(H,24,27)/t20-/m1/s1
InChIKeyIBAUMUNNGIUKDJ-HXUWFJFHSA-N
XLogP2.92
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 132657777
(2R)-2-(2-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99132139
2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
CID 53286217
(2R)-2-(2-methylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 99131490
2,6-dimethoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 94249254
(2S)-2-(2,3-dimethylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 28635390
2-(2,3-dimethylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 43886298
(2S)-2-naphthalen-2-yloxy-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 99951850
(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131495
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 28551833
(2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 30400873
(2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 92646509

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
The IUPAC name of (2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide (CID 99972794) is (2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for (2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for (2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide is CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
The InChIKey is IBAUMUNNGIUKDJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-4-20(29-22-8-6-5-7-21(22)28-3)23(27)24-17-18-9-11-19(12-10-18)26-15-13-25(2)14-16-26/h5-12,20H,4,13-17H2,1-3H3,(H,24,27)/t20-/m1/s1.
What are the key properties of (2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
(2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide has a molecular weight of 397.52 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methoxyphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 99972794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).