(2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C24H32N2O3 — CID 100637813

IUPAC(2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C)cc1
InChIInChI=1S/C24H32N2O3/c1-4-16-25-24(28)22(5-2)26(17-15-20-9-7-6-8-10-20)23(27)18-29-21-13-11-19(3)12-14-21/h6-14,22H,4-5,15-18H2,1-3H3,(H,25,28)/t22-/m0/s1
InChIKeyIYALQGUIVNRXPD-QFIPXVFZSA-N
MW396.53 g/mol
LogP3.75
Rot. Bonds11

About (2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100637813) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100637813
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C)cc1
InChIInChI=1S/C24H32N2O3/c1-4-16-25-24(28)22(5-2)26(17-15-20-9-7-6-8-10-20)23(27)18-29-21-13-11-19(3)12-14-21/h6-14,22H,4-5,15-18H2,1-3H3,(H,25,28)/t22-/m0/s1
InChIKeyIYALQGUIVNRXPD-QFIPXVFZSA-N
XLogP3.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635735
(2R)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515152
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635612
(2R)-2-[2-phenylethyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100635750
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635163
N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
CID 132731775
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100536498
2-[[2-(4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132657492
(2R)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549597
(2S)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549604
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132660834
2-[2-phenylethyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132667474

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100637813) is (2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is IYALQGUIVNRXPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-4-16-25-24(28)22(5-2)26(17-15-20-9-7-6-8-10-20)23(27)18-29-21-13-11-19(3)12-14-21/h6-14,22H,4-5,15-18H2,1-3H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 396.53 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100637813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).