(2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride

C19H28Cl2N4O2 — CID 120942394

IUPAC(2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
SMILESCc1cc(C)n(-c2ccc(C(C)NC(=O)[C@H]3NCCO[C@@H]3C)cc2)n1.Cl.Cl
InChIInChI=1S/C19H26N4O2.2ClH/c1-12-11-13(2)23(22-12)17-7-5-16(6-8-17)14(3)21-19(24)18-15(4)25-10-9-20-18;;/h5-8,11,14-15,18,20H,9-10H2,1-4H3,(H,21,24);2*1H/t14?,15-,18+;;/m1../s1
InChIKeySWKFIRFGHXVZOL-KQZJMXJGSA-N
MW415.37 g/mol
LogP2.89
Rot. Bonds4

About (2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride

(2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride (PubChem CID 120942394) has the molecular formula C19H28Cl2N4O2 and a molecular weight of 415.37 g/mol. Its IUPAC name is (2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
PubChem CID120942394
Molecular FormulaC19H28Cl2N4O2
Molecular Weight415.37 g/mol
Exact Mass414.16
IUPAC Name(2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
SMILESCc1cc(C)n(-c2ccc(C(C)NC(=O)[C@H]3NCCO[C@@H]3C)cc2)n1.Cl.Cl
InChIInChI=1S/C19H26N4O2.2ClH/c1-12-11-13(2)23(22-12)17-7-5-16(6-8-17)14(3)21-19(24)18-15(4)25-10-9-20-18;;/h5-8,11,14-15,18,20H,9-10H2,1-4H3,(H,21,24);2*1H/t14?,15-,18+;;/m1../s1
InChIKeySWKFIRFGHXVZOL-KQZJMXJGSA-N
XLogP2.89
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]morpholine-2-carboxamide
CID 119894662
(2R,3S)-2-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]morpholine-3-carboxamide
CID 120918965
(2R,3S)-N-[1-(4-bromophenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120928221
(2R)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]piperidine-2-carboxamide;dihydrochloride
CID 119894609
(2R)-N-[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-4-methylmorpholine-2-carboxamide
CID 97031376
(2R,3S)-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]morpholine-3-carboxamide
CID 120933166
(2R,3S)-N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-methylmorpholine-3-carboxamide
CID 120924044
(2R,3S)-N-[1-(3-imidazol-1-ylphenyl)ethyl]-2-methylmorpholine-3-carboxamide
CID 120942758
(2R,3S)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide
CID 120919058
(2R,3S)-2-methyl-N-[1-(4-propoxyphenyl)ethyl]morpholine-3-carboxamide
CID 120923306
2-(cyclopropylmethylamino)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]acetamide
CID 119894640
1-[[(1S)-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124591003

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The IUPAC name of (2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride (CID 120942394) is (2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The canonical SMILES for (2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride is Cc1cc(C)n(-c2ccc(C(C)NC(=O)[C@H]3NCCO[C@@H]3C)cc2)n1.Cl.Cl.
What is the InChIKey of (2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The InChIKey is SWKFIRFGHXVZOL-KQZJMXJGSA-N. The full InChI is InChI=1S/C19H26N4O2.2ClH/c1-12-11-13(2)23(22-12)17-7-5-16(6-8-17)14(3)21-19(24)18-15(4)25-10-9-20-18;;/h5-8,11,14-15,18,20H,9-10H2,1-4H3,(H,21,24);2*1H/t14?,15-,18+;;/m1../s1.
What are the key properties of (2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
(2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride has a molecular weight of 415.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120942394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).