[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea

C18H30N2O4 — CID 123390795

IUPAC[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
SMILESCOCCCOc1cc(CC(NC(N)=O)C(C)(C)C)ccc1OC
InChIInChI=1S/C18H30N2O4/c1-18(2,3)16(20-17(19)21)12-13-7-8-14(23-5)15(11-13)24-10-6-9-22-4/h7-8,11,16H,6,9-10,12H2,1-5H3,(H3,19,20,21)
InChIKeyBCZFBGAJHAXABX-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.74
Rot. Bonds9

About [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea

[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea (PubChem CID 123390795) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

Compound Name[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
PubChem CID123390795
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
SMILESCOCCCOc1cc(CC(NC(N)=O)C(C)(C)C)ccc1OC
InChIInChI=1S/C18H30N2O4/c1-18(2,3)16(20-17(19)21)12-13-7-8-14(23-5)15(11-13)24-10-6-9-22-4/h7-8,11,16H,6,9-10,12H2,1-5H3,(H3,19,20,21)
InChIKeyBCZFBGAJHAXABX-UHFFFAOYSA-N
XLogP2.74
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea
CID 123935421
ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate
CID 145356356
[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 68773291
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one
CID 121301650
ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 67721975
methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
CID 53486195
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
(2S,4S)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid;(2R,4R)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
CID 159628111
4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 143806313
[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 87503467

Frequently Asked Questions

What is the IUPAC name of [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea?
The IUPAC name of [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea (CID 123390795) is [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea.
What is the SMILES notation for [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea?
The canonical SMILES for [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea is COCCCOc1cc(CC(NC(N)=O)C(C)(C)C)ccc1OC.
What is the InChIKey of [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea?
The InChIKey is BCZFBGAJHAXABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-18(2,3)16(20-17(19)21)12-13-7-8-14(23-5)15(11-13)24-10-6-9-22-4/h7-8,11,16H,6,9-10,12H2,1-5H3,(H3,19,20,21).
What are the key properties of [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea?
[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea has a molecular weight of 338.45 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 123390795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).