3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline

C19H28N4O — CID 97060320

IUPAC3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline
SMILESCCn1ccnc1CNc1cccc(CN2C[C@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C19H28N4O/c1-4-23-9-8-20-19(23)11-21-18-7-5-6-17(10-18)14-22-12-15(2)24-16(3)13-22/h5-10,15-16,21H,4,11-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyPJZWLEKFVUKNPN-HOTGVXAUSA-N
MW328.46 g/mol
LogP3.12
Rot. Bonds6

About 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline

3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline (PubChem CID 97060320) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline
PubChem CID97060320
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline
SMILESCCn1ccnc1CNc1cccc(CN2C[C@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C19H28N4O/c1-4-23-9-8-20-19(23)11-21-18-7-5-6-17(10-18)14-22-12-15(2)24-16(3)13-22/h5-10,15-16,21H,4,11-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyPJZWLEKFVUKNPN-HOTGVXAUSA-N
XLogP3.12
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline?
The IUPAC name of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline (CID 97060320) is 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline is CCn1ccnc1CNc1cccc(CN2C[C@H](C)O[C@@H](C)C2)c1.
What is the InChIKey of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline?
The InChIKey is PJZWLEKFVUKNPN-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28N4O/c1-4-23-9-8-20-19(23)11-21-18-7-5-6-17(10-18)14-22-12-15(2)24-16(3)13-22/h5-10,15-16,21H,4,11-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline?
3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline has a molecular weight of 328.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1-ethylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 97060320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).