1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea

C21H30N4O3 — CID 72891734

IUPAC1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea
SMILESCCCc1cc(CN(C)C(=O)Nc2ccc(OCC3CCCCO3)cc2)[nH]n1
InChIInChI=1S/C21H30N4O3/c1-3-6-17-13-18(24-23-17)14-25(2)21(26)22-16-8-10-19(11-9-16)28-15-20-7-4-5-12-27-20/h8-11,13,20H,3-7,12,14-15H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyBWMNAAKQDYMJHY-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.97
Rot. Bonds8

About 1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea

1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea (PubChem CID 72891734) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea
PubChem CID72891734
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea
SMILESCCCc1cc(CN(C)C(=O)Nc2ccc(OCC3CCCCO3)cc2)[nH]n1
InChIInChI=1S/C21H30N4O3/c1-3-6-17-13-18(24-23-17)14-25(2)21(26)22-16-8-10-19(11-9-16)28-15-20-7-4-5-12-27-20/h8-11,13,20H,3-7,12,14-15H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyBWMNAAKQDYMJHY-UHFFFAOYSA-N
XLogP3.97
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea with MolForge

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Related Compounds

1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 52523294
2-ethoxy-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 131944561
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55587996
2-(4-tert-butylphenoxy)-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 4957983
6-oxo-N-[4-(oxolan-2-ylmethoxy)phenyl]-1H-pyridazine-3-carboxamide
CID 60521562
N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
2-(3,5-dimethylphenoxy)-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 4957867
2-(3,4-dimethylphenoxy)-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 9295499
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
N-[6-(dimethylamino)-3-pyridinyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 42932973

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea (CID 72891734) is 1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea is CCCc1cc(CN(C)C(=O)Nc2ccc(OCC3CCCCO3)cc2)[nH]n1.
What is the InChIKey of 1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea?
The InChIKey is BWMNAAKQDYMJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-3-6-17-13-18(24-23-17)14-25(2)21(26)22-16-8-10-19(11-9-16)28-15-20-7-4-5-12-27-20/h8-11,13,20H,3-7,12,14-15H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of 1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea?
1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea has a molecular weight of 386.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(oxan-2-ylmethoxy)phenyl]-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea is sourced from PubChem (CID 72891734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).