(E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide

C18H24Cl2N4O3 — CID 142274557

IUPAC(E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide
SMILES[H]/N=C/C(=C\N)C(=O)NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H24Cl2N4O3/c19-16-2-1-15(7-17(16)20)27-14-3-5-24(6-4-14)11-13(25)10-23-18(26)12(8-21)9-22/h1-2,7-9,13-14,21,25H,3-6,10-11,22H2,(H,23,26)/b12-9+,21-8+/t13-/m1/s1
InChIKeyZURHXQDUGJSBIP-OEGPDMKKSA-N
MW415.32 g/mol
LogP1.81
Rot. Bonds8

About (E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide

(E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide (PubChem CID 142274557) has the molecular formula C18H24Cl2N4O3 and a molecular weight of 415.32 g/mol. Its IUPAC name is (E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide
PubChem CID142274557
Molecular FormulaC18H24Cl2N4O3
Molecular Weight415.32 g/mol
Exact Mass414.12
IUPAC Name(E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide
SMILES[H]/N=C/C(=C\N)C(=O)NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H24Cl2N4O3/c19-16-2-1-15(7-17(16)20)27-14-3-5-24(6-4-14)11-13(25)10-23-18(26)12(8-21)9-22/h1-2,7-9,13-14,21,25H,3-6,10-11,22H2,(H,23,26)/b12-9+,21-8+/t13-/m1/s1
InChIKeyZURHXQDUGJSBIP-OEGPDMKKSA-N
XLogP1.81
TPSA111.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-(dimethylamino)benzamide
CID 68580411
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-1H-pyridine-3-carboxamide
CID 91598878
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]quinoline-2-carboxamide
CID 68583175
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-1H-quinoline-4-carboxamide
CID 59295994
5-cyclopropyl-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-1H-pyrazole-4-carboxamide
CID 71459762
(E)-3-amino-N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2-(methyliminomethyl)prop-2-enamide
CID 70849235
6-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 86611245
N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-oxo-4-(trifluoromethyl)-3H-1,3-oxazole-5-carboxamide
CID 11329480
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 91510380
N-[2-chloro-4-[[(2S)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]sulfamoyl]phenyl]acetamide
CID 68588243
2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzamide
CID 22241244
3-chloro-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 68580466

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide?
The IUPAC name of (E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide (CID 142274557) is (E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide is [H]/N=C/C(=C\N)C(=O)NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide?
The InChIKey is ZURHXQDUGJSBIP-OEGPDMKKSA-N. The full InChI is InChI=1S/C18H24Cl2N4O3/c19-16-2-1-15(7-17(16)20)27-14-3-5-24(6-4-14)11-13(25)10-23-18(26)12(8-21)9-22/h1-2,7-9,13-14,21,25H,3-6,10-11,22H2,(H,23,26)/b12-9+,21-8+/t13-/m1/s1.
What are the key properties of (E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide?
(E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide has a molecular weight of 415.32 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide is sourced from PubChem (CID 142274557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).