1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

C16H25ClN2O3 — CID 111473934

IUPAC1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCCCOc1ccc(NC(=O)NCC(C)(C)CCO)cc1Cl
InChIInChI=1S/C16H25ClN2O3/c1-4-9-22-14-6-5-12(10-13(14)17)19-15(21)18-11-16(2,3)7-8-20/h5-6,10,20H,4,7-9,11H2,1-3H3,(H2,18,19,21)
InChIKeyQJNFZDHZXZNJIO-UHFFFAOYSA-N
MW328.84 g/mol
LogP3.66
Rot. Bonds8

About 1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111473934) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is 1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111473934
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Name1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCCCOc1ccc(NC(=O)NCC(C)(C)CCO)cc1Cl
InChIInChI=1S/C16H25ClN2O3/c1-4-9-22-14-6-5-12(10-13(14)17)19-15(21)18-11-16(2,3)7-8-20/h5-6,10,20H,4,7-9,11H2,1-3H3,(H2,18,19,21)
InChIKeyQJNFZDHZXZNJIO-UHFFFAOYSA-N
XLogP3.66
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chloro-4-propoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077131
2-amino-N-(3-chloro-4-propoxyphenyl)-2-methylpropanamide
CID 61266597
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-propylurea
CID 47349978
3-amino-N-(3-chloro-4-propoxyphenyl)-2,2-dimethylpropanamide
CID 81489388
4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496736
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide
CID 62854145
1-(3-chloro-4-methoxyphenyl)-3-(2-ethyl-2-hydroxybutyl)urea
CID 110919114
3-(3-chloro-4-propoxyphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 110896948
(2R)-N-(3-chloro-4-propoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 100718617
3-amino-N-(3-chloro-4-propoxyphenyl)butanamide
CID 54862798
2-(azetidin-3-ylidene)-N-(3-chloro-4-propoxyphenyl)propanamide
CID 116676040

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111473934) is 1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is CCCOc1ccc(NC(=O)NCC(C)(C)CCO)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is QJNFZDHZXZNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O3/c1-4-9-22-14-6-5-12(10-13(14)17)19-15(21)18-11-16(2,3)7-8-20/h5-6,10,20H,4,7-9,11H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 328.84 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-propoxyphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111473934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).