(2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine

C18H25ClN4O — CID 97066602

IUPAC(2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine
SMILESC[C@@H](NC[C@H](c1cccc(Cl)c1)N1CCOCC1)c1cnn(C)c1
InChIInChI=1S/C18H25ClN4O/c1-14(16-11-21-22(2)13-16)20-12-18(23-6-8-24-9-7-23)15-4-3-5-17(19)10-15/h3-5,10-11,13-14,18,20H,6-9,12H2,1-2H3/t14-,18-/m1/s1
InChIKeyCETXYDFTGWVLGM-RDTXWAMCSA-N
MW348.88 g/mol
LogP2.80
Rot. Bonds6

About (2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine

(2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine (PubChem CID 97066602) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine
PubChem CID97066602
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name(2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine
SMILESC[C@@H](NC[C@H](c1cccc(Cl)c1)N1CCOCC1)c1cnn(C)c1
InChIInChI=1S/C18H25ClN4O/c1-14(16-11-21-22(2)13-16)20-12-18(23-6-8-24-9-7-23)15-4-3-5-17(19)10-15/h3-5,10-11,13-14,18,20H,6-9,12H2,1-2H3/t14-,18-/m1/s1
InChIKeyCETXYDFTGWVLGM-RDTXWAMCSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]propan-2-amine
CID 58948569
N-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]pyrimidin-2-amine
CID 95312339
N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742992
3-[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1-methylpyrazin-2-one
CID 122142843
1-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2,3-dimethylguanidine
CID 99845927
(2S,3R)-N-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyloxolan-3-amine
CID 100906281
(2R)-2-(3-chlorophenyl)-2-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 97226783
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953833
N-[(3-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497323
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706897
3-[1-(3-chlorophenyl)ethylamino]-1-morpholin-4-ylpropan-1-one
CID 115713477
1-[(2R)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-prop-2-ynylurea
CID 95315480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine?
The IUPAC name of (2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine (CID 97066602) is (2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine.
What is the SMILES notation for (2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine?
The canonical SMILES for (2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine is C[C@@H](NC[C@H](c1cccc(Cl)c1)N1CCOCC1)c1cnn(C)c1.
What is the InChIKey of (2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine?
The InChIKey is CETXYDFTGWVLGM-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-14(16-11-21-22(2)13-16)20-12-18(23-6-8-24-9-7-23)15-4-3-5-17(19)10-15/h3-5,10-11,13-14,18,20H,6-9,12H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of (2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine?
(2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine has a molecular weight of 348.88 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-ylethanamine is sourced from PubChem (CID 97066602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).