1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea

C22H30N4O3 — CID 52522393

IUPAC1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
SMILESCC[C@@](C)(CNC(=O)Nc1cccc(OCc2ccncc2)c1)N1CCOCC1
InChIInChI=1S/C22H30N4O3/c1-3-22(2,26-11-13-28-14-12-26)17-24-21(27)25-19-5-4-6-20(15-19)29-16-18-7-9-23-10-8-18/h4-10,15H,3,11-14,16-17H2,1-2H3,(H2,24,25,27)/t22-/m0/s1
InChIKeyUHHXVDVWLGGOHV-QFIPXVFZSA-N
MW398.51 g/mol
LogP3.28
Rot. Bonds8

About 1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea

1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea (PubChem CID 52522393) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
PubChem CID52522393
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
SMILESCC[C@@](C)(CNC(=O)Nc1cccc(OCc2ccncc2)c1)N1CCOCC1
InChIInChI=1S/C22H30N4O3/c1-3-22(2,26-11-13-28-14-12-26)17-24-21(27)25-19-5-4-6-20(15-19)29-16-18-7-9-23-10-8-18/h4-10,15H,3,11-14,16-17H2,1-2H3,(H2,24,25,27)/t22-/m0/s1
InChIKeyUHHXVDVWLGGOHV-QFIPXVFZSA-N
XLogP3.28
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(3-fluorophenyl)methoxy]phenyl]-3-[(2R)-2-methyl-2-morpholin-4-ylbutyl]urea
CID 51963095
1-(furan-3-ylmethyl)-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 47041297
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-methyl-2-morpholin-4-ylbutyl)urea
CID 47033937
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 52531734
1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 52501543
1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]urea
CID 72929033
1-(3-ethoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 47332046
N-(2-methyl-2-morpholin-4-ylpropyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 30841499
1-(3-ethylphenyl)-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 48638168
1-(3-ethoxyphenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120599
4-[(3-acetamidophenoxy)methyl]benzoic acid
CID 28829525
1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 55698753

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
The IUPAC name of 1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea (CID 52522393) is 1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea is CC[C@@](C)(CNC(=O)Nc1cccc(OCc2ccncc2)c1)N1CCOCC1.
What is the InChIKey of 1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
The InChIKey is UHHXVDVWLGGOHV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-22(2,26-11-13-28-14-12-26)17-24-21(27)25-19-5-4-6-20(15-19)29-16-18-7-9-23-10-8-18/h4-10,15H,3,11-14,16-17H2,1-2H3,(H2,24,25,27)/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea has a molecular weight of 398.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea is sourced from PubChem (CID 52522393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).