4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide

C19H29ClN4O2 — CID 174111910

IUPAC4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide
SMILESC[C@H]1CN(C2CCN(C(N)=NO)CC2)[C@@H](CCc2ccc(Cl)cc2)CO1
InChIInChI=1S/C19H29ClN4O2/c1-14-12-24(17-8-10-23(11-9-17)19(21)22-25)18(13-26-14)7-4-15-2-5-16(20)6-3-15/h2-3,5-6,14,17-18,25H,4,7-13H2,1H3,(H2,21,22)/t14-,18-/m0/s1
InChIKeyLLFNIOSOJBMQFH-KSSFIOAISA-N
MW380.92 g/mol
LogP2.53
Rot. Bonds4

About 4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide

4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide (PubChem CID 174111910) has the molecular formula C19H29ClN4O2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide
PubChem CID174111910
Molecular FormulaC19H29ClN4O2
Molecular Weight380.92 g/mol
Exact Mass380.20
IUPAC Name4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide
SMILESC[C@H]1CN(C2CCN(C(N)=NO)CC2)[C@@H](CCc2ccc(Cl)cc2)CO1
InChIInChI=1S/C19H29ClN4O2/c1-14-12-24(17-8-10-23(11-9-17)19(21)22-25)18(13-26-14)7-4-15-2-5-16(20)6-3-15/h2-3,5-6,14,17-18,25H,4,7-13H2,1H3,(H2,21,22)/t14-,18-/m0/s1
InChIKeyLLFNIOSOJBMQFH-KSSFIOAISA-N
XLogP2.53
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide?
The IUPAC name of 4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide (CID 174111910) is 4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide.
What is the SMILES notation for 4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide?
The canonical SMILES for 4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide is C[C@H]1CN(C2CCN(C(N)=NO)CC2)[C@@H](CCc2ccc(Cl)cc2)CO1.
What is the InChIKey of 4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide?
The InChIKey is LLFNIOSOJBMQFH-KSSFIOAISA-N. The full InChI is InChI=1S/C19H29ClN4O2/c1-14-12-24(17-8-10-23(11-9-17)19(21)22-25)18(13-26-14)7-4-15-2-5-16(20)6-3-15/h2-3,5-6,14,17-18,25H,4,7-13H2,1H3,(H2,21,22)/t14-,18-/m0/s1.
What are the key properties of 4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide?
4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide has a molecular weight of 380.92 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methylmorpholin-4-yl]-N'-hydroxypiperidine-1-carboximidamide is sourced from PubChem (CID 174111910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).