1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea

C18H28F2N2O3 — CID 55505837

IUPAC1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea
SMILESCCCCCC(C)NC(=O)N(C)Cc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C18H28F2N2O3/c1-5-6-7-8-13(2)21-18(23)22(3)12-14-9-10-15(25-17(19)20)16(11-14)24-4/h9-11,13,17H,5-8,12H2,1-4H3,(H,21,23)
InChIKeyCLXIYCOVSACZDQ-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.41
Rot. Bonds10

About 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea

1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea (PubChem CID 55505837) has the molecular formula C18H28F2N2O3 and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea
PubChem CID55505837
Molecular FormulaC18H28F2N2O3
Molecular Weight358.43 g/mol
Exact Mass358.21
IUPAC Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea
SMILESCCCCCC(C)NC(=O)N(C)Cc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C18H28F2N2O3/c1-5-6-7-8-13(2)21-18(23)22(3)12-14-9-10-15(25-17(19)20)16(11-14)24-4/h9-11,13,17H,5-8,12H2,1-4H3,(H,21,23)
InChIKeyCLXIYCOVSACZDQ-UHFFFAOYSA-N
XLogP4.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-N',N'-dipropylpentanediamide
CID 56550163
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
CID 55834171
N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 55930131
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea
CID 55809265
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-hydroxy-N-methylbenzamide
CID 31153420
(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
CID 120511758
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55409823
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
CID 61012005
N-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 55619064
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8794511
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-fluoro-N-methylpyridine-2-carboxamide
CID 84600803

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea (CID 55505837) is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea is CCCCCC(C)NC(=O)N(C)Cc1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea?
The InChIKey is CLXIYCOVSACZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O3/c1-5-6-7-8-13(2)21-18(23)22(3)12-14-9-10-15(25-17(19)20)16(11-14)24-4/h9-11,13,17H,5-8,12H2,1-4H3,(H,21,23).
What are the key properties of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea?
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea has a molecular weight of 358.43 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea is sourced from PubChem (CID 55505837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).