4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide

C23H28ClN3O5 — CID 166626674

IUPAC4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)N2CCCC(CO)C2)CCOCC1
InChIInChI=1S/C23H28ClN3O5/c1-2-20(29)27(19-7-3-6-18(24)13-19)23(8-11-32-12-9-23)22(31)25-14-21(30)26-10-4-5-17(15-26)16-28/h1,3,6-7,13,17,28H,4-5,8-12,14-16H2,(H,25,31)
InChIKeyRRPMCGABFWVVPM-UHFFFAOYSA-N
MW461.95 g/mol
LogP1.20
Rot. Bonds6

About 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide

4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide (PubChem CID 166626674) has the molecular formula C23H28ClN3O5 and a molecular weight of 461.95 g/mol. Its IUPAC name is 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide
PubChem CID166626674
Molecular FormulaC23H28ClN3O5
Molecular Weight461.95 g/mol
Exact Mass461.17
IUPAC Name4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)N2CCCC(CO)C2)CCOCC1
InChIInChI=1S/C23H28ClN3O5/c1-2-20(29)27(19-7-3-6-18(24)13-19)23(8-11-32-12-9-23)22(31)25-14-21(30)26-10-4-5-17(15-26)16-28/h1,3,6-7,13,17,28H,4-5,8-12,14-16H2,(H,25,31)
InChIKeyRRPMCGABFWVVPM-UHFFFAOYSA-N
XLogP1.20
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide?
The IUPAC name of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide (CID 166626674) is 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)N2CCCC(CO)C2)CCOCC1.
What is the InChIKey of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide?
The InChIKey is RRPMCGABFWVVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5/c1-2-20(29)27(19-7-3-6-18(24)13-19)23(8-11-32-12-9-23)22(31)25-14-21(30)26-10-4-5-17(15-26)16-28/h1,3,6-7,13,17,28H,4-5,8-12,14-16H2,(H,25,31).
What are the key properties of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide?
4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]oxane-4-carboxamide is sourced from PubChem (CID 166626674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).