(3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate

C26H30N4O5 — CID 87482054

IUPAC(3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate
SMILESCc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC(C=O)CN2CCOC(C)C2)c1
InChIInChI=1S/C26H30N4O5/c1-18-4-3-5-20(10-18)17-34-26(32)29-24-7-6-21(22-12-27-28-13-22)11-25(24)35-23(16-31)15-30-8-9-33-19(2)14-30/h3-7,10-13,16,19,23H,8-9,14-15,17H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyVFTJMVHMCBKHLI-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.80
Rot. Bonds9

About (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate

(3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate (PubChem CID 87482054) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate.

Molecular Properties

Compound Name(3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate
PubChem CID87482054
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name(3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate
SMILESCc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC(C=O)CN2CCOC(C)C2)c1
InChIInChI=1S/C26H30N4O5/c1-18-4-3-5-20(10-18)17-34-26(32)29-24-7-6-21(22-12-27-28-13-22)11-25(24)35-23(16-31)15-30-8-9-33-19(2)14-30/h3-7,10-13,16,19,23H,8-9,14-15,17H2,1-2H3,(H,27,28)(H,29,32)
InChIKeyVFTJMVHMCBKHLI-UHFFFAOYSA-N
XLogP3.80
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethylsulfanyl)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68563412
(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 117076892
(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562613
(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate
CID 68568081
2-(2-methylmorpholin-4-yl)-1-(3-methylphenyl)ethanamine
CID 61310875
(3-methoxyphenyl)methyl N-[2-(1H-imidazol-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68564263
2-(2-methylmorpholin-4-yl)-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 60507844
benzyl N-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562142
N-(2,5-dimethylphenyl)-2-(2-methylmorpholin-4-yl)acetamide
CID 51291532
benzyl N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 117076572
(3-methylphenyl)methyl N-(3-hydroxypropoxy)-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 87497708
1-benzyl-1-ethyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68567278

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The IUPAC name of (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate (CID 87482054) is (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate.
What is the SMILES notation for (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The canonical SMILES for (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate is Cc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC(C=O)CN2CCOC(C)C2)c1.
What is the InChIKey of (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The InChIKey is VFTJMVHMCBKHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-18-4-3-5-20(10-18)17-34-26(32)29-24-7-6-21(22-12-27-28-13-22)11-25(24)35-23(16-31)15-30-8-9-33-19(2)14-30/h3-7,10-13,16,19,23H,8-9,14-15,17H2,1-2H3,(H,27,28)(H,29,32).
What are the key properties of (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate?
(3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate has a molecular weight of 478.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl N-[2-[1-(2-methylmorpholin-4-yl)-3-oxopropan-2-yl]oxy-4-(1H-pyrazol-4-yl)phenyl]carbamate is sourced from PubChem (CID 87482054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).