N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine

C21H32N4O — CID 95147164

IUPACN-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine
SMILESCC[C@H]1CN(CCn2cc(CNCc3ccccc3C)c(C)n2)CCO1
InChIInChI=1S/C21H32N4O/c1-4-21-16-24(11-12-26-21)9-10-25-15-20(18(3)23-25)14-22-13-19-8-6-5-7-17(19)2/h5-8,15,21-22H,4,9-14,16H2,1-3H3/t21-/m0/s1
InChIKeyVQVGATPHNREZTF-NRFANRHFSA-N
MW356.51 g/mol
LogP2.90
Rot. Bonds8

About N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine

N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine (PubChem CID 95147164) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine.

Molecular Properties

Compound NameN-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine
PubChem CID95147164
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC NameN-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine
SMILESCC[C@H]1CN(CCn2cc(CNCc3ccccc3C)c(C)n2)CCO1
InChIInChI=1S/C21H32N4O/c1-4-21-16-24(11-12-26-21)9-10-25-15-20(18(3)23-25)14-22-13-19-8-6-5-7-17(19)2/h5-8,15,21-22H,4,9-14,16H2,1-3H3/t21-/m0/s1
InChIKeyVQVGATPHNREZTF-NRFANRHFSA-N
XLogP2.90
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine?
The IUPAC name of N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine (CID 95147164) is N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine.
What is the SMILES notation for N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine?
The canonical SMILES for N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine is CC[C@H]1CN(CCn2cc(CNCc3ccccc3C)c(C)n2)CCO1.
What is the InChIKey of N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine?
The InChIKey is VQVGATPHNREZTF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H32N4O/c1-4-21-16-24(11-12-26-21)9-10-25-15-20(18(3)23-25)14-22-13-19-8-6-5-7-17(19)2/h5-8,15,21-22H,4,9-14,16H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine?
N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine has a molecular weight of 356.51 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[(2S)-2-ethylmorpholin-4-yl]ethyl]-3-methylpyrazol-4-yl]methyl]-1-(2-methylphenyl)methanamine is sourced from PubChem (CID 95147164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).