N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane

C19H28ClN3O3 — CID 142573040

IUPACN-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane
SMILESC=CC(=O)NC1CCN(C(=O)CNc2cc(C)c(Cl)cc2O)CC1.CC
InChIInChI=1S/C17H22ClN3O3.C2H6/c1-3-16(23)20-12-4-6-21(7-5-12)17(24)10-19-14-8-11(2)13(18)9-15(14)22;1-2/h3,8-9,12,19,22H,1,4-7,10H2,2H3,(H,20,23);1-2H3
InChIKeyNINNIJFJVWNRGI-UHFFFAOYSA-N
MW381.90 g/mol
LogP3.09
Rot. Bonds5

About N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane

N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane (PubChem CID 142573040) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane.

Molecular Properties

Compound NameN-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane
PubChem CID142573040
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC NameN-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane
SMILESC=CC(=O)NC1CCN(C(=O)CNc2cc(C)c(Cl)cc2O)CC1.CC
InChIInChI=1S/C17H22ClN3O3.C2H6/c1-3-16(23)20-12-4-6-21(7-5-12)17(24)10-19-14-8-11(2)13(18)9-15(14)22;1-2/h3,8-9,12,19,22H,1,4-7,10H2,2H3,(H,20,23);1-2H3
InChIKeyNINNIJFJVWNRGI-UHFFFAOYSA-N
XLogP3.09
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane?
The IUPAC name of N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane (CID 142573040) is N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane.
What is the SMILES notation for N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane?
The canonical SMILES for N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane is C=CC(=O)NC1CCN(C(=O)CNc2cc(C)c(Cl)cc2O)CC1.CC.
What is the InChIKey of N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane?
The InChIKey is NINNIJFJVWNRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3.C2H6/c1-3-16(23)20-12-4-6-21(7-5-12)17(24)10-19-14-8-11(2)13(18)9-15(14)22;1-2/h3,8-9,12,19,22H,1,4-7,10H2,2H3,(H,20,23);1-2H3.
What are the key properties of N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane?
N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane has a molecular weight of 381.90 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane is sourced from PubChem (CID 142573040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).