1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea

C22H26N6O2 — CID 174931762

IUPAC1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CCC3CNCCO3)nn2)cc1
InChIInChI=1S/C22H26N6O2/c1-16-4-2-3-5-21(16)25-22(29)24-17-6-9-19(10-7-17)28-15-18(26-27-28)8-11-20-14-23-12-13-30-20/h2-7,9-10,15,20,23H,8,11-14H2,1H3,(H2,24,25,29)
InChIKeyMKLBGXZGVKMZFE-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.14
Rot. Bonds6

About 1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea

1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea (PubChem CID 174931762) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea
PubChem CID174931762
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(CCC3CNCCO3)nn2)cc1
InChIInChI=1S/C22H26N6O2/c1-16-4-2-3-5-21(16)25-22(29)24-17-6-9-19(10-7-17)28-15-18(26-27-28)8-11-20-14-23-12-13-30-20/h2-7,9-10,15,20,23H,8,11-14H2,1H3,(H2,24,25,29)
InChIKeyMKLBGXZGVKMZFE-UHFFFAOYSA-N
XLogP3.14
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(2-methoxyethyl)triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
CID 122455285
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CID 119670265
1-[3-(2-methylpyrazol-3-yl)-4-(morpholin-2-ylmethoxy)phenyl]-3-phenylurea
CID 58964270
N-(2-benzylphenyl)-2-morpholin-2-ylacetamide
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1-(azepan-3-yl)-3-(2-methylphenyl)urea
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1-(2-methylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
CID 53014295
1-(2-chlorophenyl)-3-(4-morpholin-2-ylphenyl)urea;hydrochloride
CID 67241922
2-(2-methylphenyl)-N-(morpholin-2-ylmethyl)acetamide
CID 43602980
1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
CID 130471114
2-morpholin-2-ylethanol;toluene
CID 118211589
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea (CID 174931762) is 1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea is Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CCC3CNCCO3)nn2)cc1.
What is the InChIKey of 1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea?
The InChIKey is MKLBGXZGVKMZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16-4-2-3-5-21(16)25-22(29)24-17-6-9-19(10-7-17)28-15-18(26-27-28)8-11-20-14-23-12-13-30-20/h2-7,9-10,15,20,23H,8,11-14H2,1H3,(H2,24,25,29).
What are the key properties of 1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea?
1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea has a molecular weight of 406.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[4-[4-(2-morpholin-2-ylethyl)triazol-1-yl]phenyl]urea is sourced from PubChem (CID 174931762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).