[3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate

C18H23ClN2O4 — CID 108563337

IUPAC[3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)CCCCl)CC2)c1
InChIInChI=1S/C18H23ClN2O4/c1-13(22)25-16-5-2-4-14(12-16)18(24)21-10-7-15(8-11-21)20-17(23)6-3-9-19/h2,4-5,12,15H,3,6-11H2,1H3,(H,20,23)
InChIKeyRCPPINAKIMGQSP-UHFFFAOYSA-N
MW366.85 g/mol
LogP2.35
Rot. Bonds6

About [3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate

[3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108563337) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is [3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate
PubChem CID108563337
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name[3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)CCCCl)CC2)c1
InChIInChI=1S/C18H23ClN2O4/c1-13(22)25-16-5-2-4-14(12-16)18(24)21-10-7-15(8-11-21)20-17(23)6-3-9-19/h2,4-5,12,15H,3,6-11H2,1H3,(H,20,23)
InChIKeyRCPPINAKIMGQSP-UHFFFAOYSA-N
XLogP2.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate
CID 108927434
[3-[4-[[2-(4-propylphenoxy)acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108553048
[3-[4-[[2-(2-methoxyphenoxy)acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108556647
[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927552
[3-[4-[[(E)-3-cyclopropylbut-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927580
[3-[4-(cyclopentanecarbonylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927512
[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108548117
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
[3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927578
4-chloro-N-[1-(4-methylbenzoyl)piperidin-4-yl]butanamide
CID 108563549
methyl 4-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 110820541
[3-[4-[(4-phenylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108549433

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate (CID 108563337) is [3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)CCCCl)CC2)c1.
What is the InChIKey of [3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is RCPPINAKIMGQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-13(22)25-16-5-2-4-14(12-16)18(24)21-10-7-15(8-11-21)20-17(23)6-3-9-19/h2,4-5,12,15H,3,6-11H2,1H3,(H,20,23).
What are the key properties of [3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate?
[3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 366.85 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108563337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).