butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate

C16H21Cl2NO3 — CID 67636937

IUPACbutyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO3/c1-3-5-8-22-16(21)14(4-2)19-15(20)10-11-6-7-12(17)13(18)9-11/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,19,20)
InChIKeyZQYWPSBSEOXJPZ-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.77
Rot. Bonds8

About butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate

butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate (PubChem CID 67636937) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate.

Molecular Properties

Compound Namebutyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate
PubChem CID67636937
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Namebutyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO3/c1-3-5-8-22-16(21)14(4-2)19-15(20)10-11-6-7-12(17)13(18)9-11/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,19,20)
InChIKeyZQYWPSBSEOXJPZ-UHFFFAOYSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 94336012
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanamide
CID 78773290
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172231
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3,4-dichlorophenyl)acetamide
CID 63044929
butyl 2-[[2-(1,3-benzothiazol-4-yl)acetyl]amino]butanoate
CID 70131911
2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanediamide
CID 47140929
N-(1-chloro-3-methoxypropan-2-yl)-2-(3,4-dichlorophenyl)acetamide
CID 106182352
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191651
butyl (2S)-2-acetamido-3-naphthalen-2-ylpropanoate
CID 102138109
3-amino-1-(3,4-dichlorophenyl)pentan-2-one
CID 116583907

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate?
The IUPAC name of butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate (CID 67636937) is butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate.
What is the SMILES notation for butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate?
The canonical SMILES for butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate is CCCCOC(=O)C(CC)NC(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate?
The InChIKey is ZQYWPSBSEOXJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c1-3-5-8-22-16(21)14(4-2)19-15(20)10-11-6-7-12(17)13(18)9-11/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,19,20).
What are the key properties of butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate?
butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate has a molecular weight of 346.25 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate is sourced from PubChem (CID 67636937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).