(2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide

C28H33N3O2 — CID 25352583

IUPAC(2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
SMILESCc1cccc(N2CCN([C@@H](C)C(=O)Nc3ccc(OCc4ccccc4)cc3)C[C@@H]2C)c1
InChIInChI=1S/C28H33N3O2/c1-21-8-7-11-26(18-21)31-17-16-30(19-22(31)2)23(3)28(32)29-25-12-14-27(15-13-25)33-20-24-9-5-4-6-10-24/h4-15,18,22-23H,16-17,19-20H2,1-3H3,(H,29,32)/t22-,23-/m0/s1
InChIKeyJLYCXJWRLSBINT-GOTSBHOMSA-N
MW443.59 g/mol
LogP5.11
Rot. Bonds7

About (2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide

(2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide (PubChem CID 25352583) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
PubChem CID25352583
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
SMILESCc1cccc(N2CCN([C@@H](C)C(=O)Nc3ccc(OCc4ccccc4)cc3)C[C@@H]2C)c1
InChIInChI=1S/C28H33N3O2/c1-21-8-7-11-26(18-21)31-17-16-30(19-22(31)2)23(3)28(32)29-25-12-14-27(15-13-25)33-20-24-9-5-4-6-10-24/h4-15,18,22-23H,16-17,19-20H2,1-3H3,(H,29,32)/t22-,23-/m0/s1
InChIKeyJLYCXJWRLSBINT-GOTSBHOMSA-N
XLogP5.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 111332432
(2R)-N-(4-phenylmethoxyphenyl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 27223610
(3S)-N,N-dimethyl-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]piperidine-3-carboxamide
CID 52512705
(3R)-N,N-dimethyl-1-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]piperidine-3-carboxamide
CID 100852973
2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 46631297
2-(3-methylphenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 113098761
(3S)-1-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 51961419
(2R)-1-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 98361909
2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
N-[4-[(3-methylphenyl)methoxy]phenyl]acetamide
CID 8522252
2-(3,5-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 132659061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide (CID 25352583) is (2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide is Cc1cccc(N2CCN([C@@H](C)C(=O)Nc3ccc(OCc4ccccc4)cc3)C[C@@H]2C)c1.
What is the InChIKey of (2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is JLYCXJWRLSBINT-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-21-8-7-11-26(18-21)31-17-16-30(19-22(31)2)23(3)28(32)29-25-12-14-27(15-13-25)33-20-24-9-5-4-6-10-24/h4-15,18,22-23H,16-17,19-20H2,1-3H3,(H,29,32)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide?
(2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 443.59 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 25352583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).