(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C24H31ClN2O4 — CID 100508659

IUPAC(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C24H31ClN2O4/c1-5-22(24(29)26-14-17(2)3)27(15-18-9-11-20(30-4)12-10-18)23(28)16-31-21-8-6-7-19(25)13-21/h6-13,17,22H,5,14-16H2,1-4H3,(H,26,29)/t22-/m0/s1
InChIKeyQXDDUFHPVHYTHT-QFIPXVFZSA-N
MW446.98 g/mol
LogP4.31
Rot. Bonds11

About (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100508659) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID100508659
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C24H31ClN2O4/c1-5-22(24(29)26-14-17(2)3)27(15-18-9-11-20(30-4)12-10-18)23(28)16-31-21-8-6-7-19(25)13-21/h6-13,17,22H,5,14-16H2,1-4H3,(H,26,29)/t22-/m0/s1
InChIKeyQXDDUFHPVHYTHT-QFIPXVFZSA-N
XLogP4.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132986161
(2S)-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501035
2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132714114
2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132986192
(2R)-2-[(4-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100625087
(2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100502264
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100718707
(2R)-2-[[2-(4-fluorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100502360
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500718
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100612422
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595996
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132945108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 100508659) is (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is QXDDUFHPVHYTHT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-5-22(24(29)26-14-17(2)3)27(15-18-9-11-20(30-4)12-10-18)23(28)16-31-21-8-6-7-19(25)13-21/h6-13,17,22H,5,14-16H2,1-4H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 446.98 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100508659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).