4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide

C19H22ClN3O5 — CID 166633523

IUPAC4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)NCCO)CCOCC1
InChIInChI=1S/C19H22ClN3O5/c1-2-17(26)23(15-5-3-4-14(20)12-15)19(6-10-28-11-7-19)18(27)22-13-16(25)21-8-9-24/h1,3-5,12,24H,6-11,13H2,(H,21,25)(H,22,27)
InChIKeyUTQFKZKRNHIIAM-UHFFFAOYSA-N
MW407.85 g/mol
LogP0.08
Rot. Bonds7

About 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide

4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide (PubChem CID 166633523) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide
PubChem CID166633523
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide
SMILESC#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)NCCO)CCOCC1
InChIInChI=1S/C19H22ClN3O5/c1-2-17(26)23(15-5-3-4-14(20)12-15)19(6-10-28-11-7-19)18(27)22-13-16(25)21-8-9-24/h1,3-5,12,24H,6-11,13H2,(H,21,25)(H,22,27)
InChIKeyUTQFKZKRNHIIAM-UHFFFAOYSA-N
XLogP0.08
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 50.08
H-Bond Donors ≤ 53
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-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide?
The IUPAC name of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide (CID 166633523) is 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide is C#CC(=O)N(c1cccc(Cl)c1)C1(C(=O)NCC(=O)NCCO)CCOCC1.
What is the InChIKey of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide?
The InChIKey is UTQFKZKRNHIIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-2-17(26)23(15-5-3-4-14(20)12-15)19(6-10-28-11-7-19)18(27)22-13-16(25)21-8-9-24/h1,3-5,12,24H,6-11,13H2,(H,21,25)(H,22,27).
What are the key properties of 4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide?
4-(3-chloro-N-prop-2-ynoylanilino)-N-[2-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide has a molecular weight of 407.85 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 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-(2-hydroxyethylamino)-2-oxoethyl]oxane-4-carboxamide is sourced from PubChem (CID 166633523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).