heptyl 3-[(4-chlorobenzoyl)amino]butanoate

C18H26ClNO3 — CID 70157583

IUPACheptyl 3-[(4-chlorobenzoyl)amino]butanoate
SMILESCCCCCCCOC(=O)CC(C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO3/c1-3-4-5-6-7-12-23-17(21)13-14(2)20-18(22)15-8-10-16(19)11-9-15/h8-11,14H,3-7,12-13H2,1-2H3,(H,20,22)
InChIKeyMSUVDWVRRNXJSK-UHFFFAOYSA-N
MW339.86 g/mol
LogP4.36
Rot. Bonds10

About heptyl 3-[(4-chlorobenzoyl)amino]butanoate

heptyl 3-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 70157583) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is heptyl 3-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Nameheptyl 3-[(4-chlorobenzoyl)amino]butanoate
PubChem CID70157583
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Nameheptyl 3-[(4-chlorobenzoyl)amino]butanoate
SMILESCCCCCCCOC(=O)CC(C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClNO3/c1-3-4-5-6-7-12-23-17(21)13-14(2)20-18(22)15-8-10-16(19)11-9-15/h8-11,14H,3-7,12-13H2,1-2H3,(H,20,22)
InChIKeyMSUVDWVRRNXJSK-UHFFFAOYSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.36
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

hexyl 3-(hexoxycarbonylamino)butanoate
CID 91729746
heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716467
decyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716470
decyl 3-(propoxycarbonylamino)butanoate
CID 91714376
hexyl 2-(4-chlorophenyl)-2-oxoacetate
CID 54193037
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
nonan-2-yl 3-benzamidobutanoate
CID 18780749
4-chloro-N-propan-2-ylbenzamide
CID 24045
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
N-(1-bromopropan-2-yl)-4-chlorobenzamide
CID 114310647

Frequently Asked Questions

What is the IUPAC name of heptyl 3-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of heptyl 3-[(4-chlorobenzoyl)amino]butanoate (CID 70157583) is heptyl 3-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for heptyl 3-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for heptyl 3-[(4-chlorobenzoyl)amino]butanoate is CCCCCCCOC(=O)CC(C)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of heptyl 3-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is MSUVDWVRRNXJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-3-4-5-6-7-12-23-17(21)13-14(2)20-18(22)15-8-10-16(19)11-9-15/h8-11,14H,3-7,12-13H2,1-2H3,(H,20,22).
What are the key properties of heptyl 3-[(4-chlorobenzoyl)amino]butanoate?
heptyl 3-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 339.86 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 70157583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).