(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide

C23H27Cl2N3O6 — CID 100588955

IUPAC(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H27Cl2N3O6/c1-4-10-26-23(30)19(5-2)27(13-15-6-7-16(24)11-18(15)25)22(29)14-34-17-8-9-20(28(31)32)21(12-17)33-3/h6-9,11-12,19H,4-5,10,13-14H2,1-3H3,(H,26,30)/t19-/m0/s1
InChIKeyQWUDEEKTAMKCGS-IBGZPJMESA-N
MW512.39 g/mol
LogP4.62
Rot. Bonds12

About (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide (PubChem CID 100588955) has the molecular formula C23H27Cl2N3O6 and a molecular weight of 512.39 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
PubChem CID100588955
Molecular FormulaC23H27Cl2N3O6
Molecular Weight512.39 g/mol
Exact Mass511.13
IUPAC Name(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H27Cl2N3O6/c1-4-10-26-23(30)19(5-2)27(13-15-6-7-16(24)11-18(15)25)22(29)14-34-17-8-9-20(28(31)32)21(12-17)33-3/h6-9,11-12,19H,4-5,10,13-14H2,1-3H3,(H,26,30)/t19-/m0/s1
InChIKeyQWUDEEKTAMKCGS-IBGZPJMESA-N
XLogP4.62
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide
CID 132732742
(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
CID 100576299
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132728919
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132628617
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679737
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132945108
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132675451
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132619894
N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132675740
2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132676634
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100587981
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide (CID 100588955) is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide?
The InChIKey is QWUDEEKTAMKCGS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27Cl2N3O6/c1-4-10-26-23(30)19(5-2)27(13-15-6-7-16(24)11-18(15)25)22(29)14-34-17-8-9-20(28(31)32)21(12-17)33-3/h6-9,11-12,19H,4-5,10,13-14H2,1-3H3,(H,26,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide has a molecular weight of 512.39 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100588955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).