cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate

C18H21ClN2O3 — CID 174998619

IUPACcyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate
SMILESC=CCCC(=O)N(C)C(CCc1cccc(Cl)c1)C(=O)OCC#N
InChIInChI=1S/C18H21ClN2O3/c1-3-4-8-17(22)21(2)16(18(23)24-12-11-20)10-9-14-6-5-7-15(19)13-14/h3,5-7,13,16H,1,4,8-10,12H2,2H3
InChIKeyKTQXRHOFOOWHGN-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.13
Rot. Bonds9

About cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate

cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate (PubChem CID 174998619) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate.

Molecular Properties

Compound Namecyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate
PubChem CID174998619
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Namecyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate
SMILESC=CCCC(=O)N(C)C(CCc1cccc(Cl)c1)C(=O)OCC#N
InChIInChI=1S/C18H21ClN2O3/c1-3-4-8-17(22)21(2)16(18(23)24-12-11-20)10-9-14-6-5-7-15(19)13-14/h3,5-7,13,16H,1,4,8-10,12H2,2H3
InChIKeyKTQXRHOFOOWHGN-UHFFFAOYSA-N
XLogP3.13
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate?
The IUPAC name of cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate (CID 174998619) is cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate.
What is the SMILES notation for cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate?
The canonical SMILES for cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate is C=CCCC(=O)N(C)C(CCc1cccc(Cl)c1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate?
The InChIKey is KTQXRHOFOOWHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-3-4-8-17(22)21(2)16(18(23)24-12-11-20)10-9-14-6-5-7-15(19)13-14/h3,5-7,13,16H,1,4,8-10,12H2,2H3.
What are the key properties of cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate?
cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate has a molecular weight of 348.83 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-(3-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]butanoate is sourced from PubChem (CID 174998619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).