N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine

C18H25ClN4O — CID 99636385

IUPACN-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCc1cnn(CCN[C@@H](c2ccc(Cl)cc2)[C@H]2CN(C)CCO2)c1
InChIInChI=1S/C18H25ClN4O/c1-14-11-21-23(12-14)8-7-20-18(15-3-5-16(19)6-4-15)17-13-22(2)9-10-24-17/h3-6,11-12,17-18,20H,7-10,13H2,1-2H3/t17-,18+/m1/s1
InChIKeyMKQWLEBRBCZPCY-MSOLQXFVSA-N
MW348.88 g/mol
LogP2.51
Rot. Bonds6

About N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine

N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine (PubChem CID 99636385) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine
PubChem CID99636385
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC NameN-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCc1cnn(CCN[C@@H](c2ccc(Cl)cc2)[C@H]2CN(C)CCO2)c1
InChIInChI=1S/C18H25ClN4O/c1-14-11-21-23(12-14)8-7-20-18(15-3-5-16(19)6-4-15)17-13-22(2)9-10-24-17/h3-6,11-12,17-18,20H,7-10,13H2,1-2H3/t17-,18+/m1/s1
InChIKeyMKQWLEBRBCZPCY-MSOLQXFVSA-N
XLogP2.51
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The IUPAC name of N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine (CID 99636385) is N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine is Cc1cnn(CCN[C@@H](c2ccc(Cl)cc2)[C@H]2CN(C)CCO2)c1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The InChIKey is MKQWLEBRBCZPCY-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-14-11-21-23(12-14)8-7-20-18(15-3-5-16(19)6-4-15)17-13-22(2)9-10-24-17/h3-6,11-12,17-18,20H,7-10,13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine has a molecular weight of 348.88 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-[(2R)-4-methylmorpholin-2-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine is sourced from PubChem (CID 99636385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).