[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea

C16H25ClN2O3 — CID 123935421

IUPAC[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea
SMILESCOCCCOc1cc(CC(NC(N)=O)C(C)C)ccc1Cl
InChIInChI=1S/C16H25ClN2O3/c1-11(2)14(19-16(18)20)9-12-5-6-13(17)15(10-12)22-8-4-7-21-3/h5-6,10-11,14H,4,7-9H2,1-3H3,(H3,18,19,20)
InChIKeyAAHUGIAYFPDTSJ-UHFFFAOYSA-N
MW328.84 g/mol
LogP2.99
Rot. Bonds9

About [1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea

[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea (PubChem CID 123935421) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is [1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea
PubChem CID123935421
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Name[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea
SMILESCOCCCOc1cc(CC(NC(N)=O)C(C)C)ccc1Cl
InChIInChI=1S/C16H25ClN2O3/c1-11(2)14(19-16(18)20)9-12-5-6-13(17)15(10-12)22-8-4-7-21-3/h5-6,10-11,14H,4,7-9H2,1-3H3,(H3,18,19,20)
InChIKeyAAHUGIAYFPDTSJ-UHFFFAOYSA-N
XLogP2.99
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
CID 123390795
[4-chloro-3-(3-methoxypropoxy)phenyl]methanol
CID 70333908
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
1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea
CID 118285373
methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
CID 53486195
N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide
CID 159401337
(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
3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid
CID 139490027
[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 87503467
N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide
CID 138673063
4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 143806313

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea?
The IUPAC name of [1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea (CID 123935421) is [1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea.
What is the SMILES notation for [1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea?
The canonical SMILES for [1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea is COCCCOc1cc(CC(NC(N)=O)C(C)C)ccc1Cl.
What is the InChIKey of [1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea?
The InChIKey is AAHUGIAYFPDTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O3/c1-11(2)14(19-16(18)20)9-12-5-6-13(17)15(10-12)22-8-4-7-21-3/h5-6,10-11,14H,4,7-9H2,1-3H3,(H3,18,19,20).
What are the key properties of [1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea?
[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea has a molecular weight of 328.84 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea is sourced from PubChem (CID 123935421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).