(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

C23H29ClN2O4 — CID 100609521

IUPAC(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C23H29ClN2O4/c1-4-13-25-23(28)20(5-2)26(15-17-9-8-10-18(14-17)29-3)22(27)16-30-21-12-7-6-11-19(21)24/h6-12,14,20H,4-5,13,15-16H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyIPTNHLLBQFJUQC-FQEVSTJZSA-N
MW432.95 g/mol
LogP4.06
Rot. Bonds11

About (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100609521) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100609521
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Name(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C23H29ClN2O4/c1-4-13-25-23(28)20(5-2)26(15-17-9-8-10-18(14-17)29-3)22(27)16-30-21-12-7-6-11-19(21)24/h6-12,14,20H,4-5,13,15-16H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyIPTNHLLBQFJUQC-FQEVSTJZSA-N
XLogP4.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204750
2-[[2-(2-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132943422
(2S)-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609821
2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132661195
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132665249
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561797
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581800
N-ethyl-2-[(3-methoxyphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132670146
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609582
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609609
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132682783
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 100609521) is (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1Cl.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is IPTNHLLBQFJUQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-4-13-25-23(28)20(5-2)26(15-17-9-8-10-18(14-17)29-3)22(27)16-30-21-12-7-6-11-19(21)24/h6-12,14,20H,4-5,13,15-16H2,1-3H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 432.95 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100609521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).