1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea

C18H26N6O2 — CID 131962873

IUPAC1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea
SMILESCCN1CCO[C@@H](CNC(=O)Nc2nnn(C)c2C)[C@@H]1c1ccccc1
InChIInChI=1S/C18H26N6O2/c1-4-24-10-11-26-15(16(24)14-8-6-5-7-9-14)12-19-18(25)20-17-13(2)23(3)22-21-17/h5-9,15-16H,4,10-12H2,1-3H3,(H2,19,20,25)/t15-,16-/m0/s1
InChIKeyNPNXCOWDZBDNRS-HOTGVXAUSA-N
MW358.45 g/mol
LogP1.71
Rot. Bonds5

About 1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea

1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea (PubChem CID 131962873) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea
PubChem CID131962873
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea
SMILESCCN1CCO[C@@H](CNC(=O)Nc2nnn(C)c2C)[C@@H]1c1ccccc1
InChIInChI=1S/C18H26N6O2/c1-4-24-10-11-26-15(16(24)14-8-6-5-7-9-14)12-19-18(25)20-17-13(2)23(3)22-21-17/h5-9,15-16H,4,10-12H2,1-3H3,(H2,19,20,25)/t15-,16-/m0/s1
InChIKeyNPNXCOWDZBDNRS-HOTGVXAUSA-N
XLogP1.71
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea?
The IUPAC name of 1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea (CID 131962873) is 1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea.
What is the SMILES notation for 1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea?
The canonical SMILES for 1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea is CCN1CCO[C@@H](CNC(=O)Nc2nnn(C)c2C)[C@@H]1c1ccccc1.
What is the InChIKey of 1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea?
The InChIKey is NPNXCOWDZBDNRS-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-4-24-10-11-26-15(16(24)14-8-6-5-7-9-14)12-19-18(25)20-17-13(2)23(3)22-21-17/h5-9,15-16H,4,10-12H2,1-3H3,(H2,19,20,25)/t15-,16-/m0/s1.
What are the key properties of 1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea?
1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea has a molecular weight of 358.45 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyltriazol-4-yl)-3-[[(2S,3S)-4-ethyl-3-phenylmorpholin-2-yl]methyl]urea is sourced from PubChem (CID 131962873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).