N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide

C17H23ClN2O3 — CID 145273557

IUPACN-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide
SMILESC=C(OCCCC)C(CC(=O)c1ccc(Cl)cc1N)NC(C)=O
InChIInChI=1S/C17H23ClN2O3/c1-4-5-8-23-11(2)16(20-12(3)21)10-17(22)14-7-6-13(18)9-15(14)19/h6-7,9,16H,2,4-5,8,10,19H2,1,3H3,(H,20,21)
InChIKeyAOHPLBQNQMMHAO-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.33
Rot. Bonds9

About N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide

N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide (PubChem CID 145273557) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide
PubChem CID145273557
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC NameN-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide
SMILESC=C(OCCCC)C(CC(=O)c1ccc(Cl)cc1N)NC(C)=O
InChIInChI=1S/C17H23ClN2O3/c1-4-5-8-23-11(2)16(20-12(3)21)10-17(22)14-7-6-13(18)9-15(14)19/h6-7,9,16H,2,4-5,8,10,19H2,1,3H3,(H,20,21)
InChIKeyAOHPLBQNQMMHAO-UHFFFAOYSA-N
XLogP3.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

octyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673188
propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673392
1-(2-amino-4-chlorophenyl)-3-methylpentan-1-one
CID 64914013
propyl 2-amino-4-chlorobenzoate
CID 28690133
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-2-deuterio-4-oxobutanoic acid
CID 140931095
tert-butyl (2S)-2-[[3-amino-5-(2-amino-4-chlorophenyl)-5-oxopent-1-en-2-yl]amino]-3-(4-hydroxyphenyl)propanoate
CID 126694551
2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 126673148
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane
CID 145273558
hexyl 2-amino-5-chlorobenzoate
CID 63447328
4-(2-amino-4-chlorophenyl)-3,3-dideuterio-2-methyl-4-oxobutanoic acid
CID 158632529
methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate
CID 114859577

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide?
The IUPAC name of N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide (CID 145273557) is N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide.
What is the SMILES notation for N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide?
The canonical SMILES for N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide is C=C(OCCCC)C(CC(=O)c1ccc(Cl)cc1N)NC(C)=O.
What is the InChIKey of N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide?
The InChIKey is AOHPLBQNQMMHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-4-5-8-23-11(2)16(20-12(3)21)10-17(22)14-7-6-13(18)9-15(14)19/h6-7,9,16H,2,4-5,8,10,19H2,1,3H3,(H,20,21).
What are the key properties of N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide?
N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide has a molecular weight of 338.84 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-4-chlorophenyl)-2-butoxy-5-oxopent-1-en-3-yl]acetamide is sourced from PubChem (CID 145273557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).