1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C21H32N6O2 — CID 96529468

IUPAC1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(C)n1cnnc1CCNC(=O)Nc1ccccc1CN1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H32N6O2/c1-15(2)27-14-23-25-20(27)9-10-22-21(28)24-19-8-6-5-7-18(19)13-26-11-16(3)29-17(4)12-26/h5-8,14-17H,9-13H2,1-4H3,(H2,22,24,28)/t16-,17-/m0/s1
InChIKeyACSRGWBPYCWAOI-IRXDYDNUSA-N
MW400.53 g/mol
LogP2.83
Rot. Bonds7

About 1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 96529468) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID96529468
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(C)n1cnnc1CCNC(=O)Nc1ccccc1CN1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C21H32N6O2/c1-15(2)27-14-23-25-20(27)9-10-22-21(28)24-19-8-6-5-7-18(19)13-26-11-16(3)29-17(4)12-26/h5-8,14-17H,9-13H2,1-4H3,(H2,22,24,28)/t16-,17-/m0/s1
InChIKeyACSRGWBPYCWAOI-IRXDYDNUSA-N
XLogP2.83
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea with MolForge

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Related Compounds

1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 78887670
1-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea
CID 75415294
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-iodobenzamide
CID 55801490
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-2-phenoxyacetamide
CID 55801489
(2S)-2-amino-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 118774494
(2S,4S)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
CID 120642921
(1R,2S,4S)-N-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 100901111
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-2-(3-fluorophenyl)acetamide
CID 55801360
N-[2-[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethyl]propan-2-amine
CID 104961046
4-bromo-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-2,5-dimethylfuran-3-carboxamide
CID 78890905
(2S,5R)-5-(aminomethyl)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxolane-2-carboxamide
CID 120798334
3-amino-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]benzamide;dihydrochloride
CID 119852915

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 96529468) is 1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea is CC(C)n1cnnc1CCNC(=O)Nc1ccccc1CN1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of 1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is ACSRGWBPYCWAOI-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-15(2)27-14-23-25-20(27)9-10-22-21(28)24-19-8-6-5-7-18(19)13-26-11-16(3)29-17(4)12-26/h5-8,14-17H,9-13H2,1-4H3,(H2,22,24,28)/t16-,17-/m0/s1.
What are the key properties of 1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 400.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 96529468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).