1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea

C18H28N2O3 — CID 111454581

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESCC(CO)C(C)NC(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H28N2O3/c1-14(12-21)15(2)20-17(22)19-13-18(8-10-23-11-9-18)16-6-4-3-5-7-16/h3-7,14-15,21H,8-13H2,1-2H3,(H2,19,20,22)
InChIKeyNRKVLIJWEMYBCB-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.05
Rot. Bonds6

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea (PubChem CID 111454581) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
PubChem CID111454581
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESCC(CO)C(C)NC(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H28N2O3/c1-14(12-21)15(2)20-17(22)19-13-18(8-10-23-11-9-18)16-6-4-3-5-7-16/h3-7,14-15,21H,8-13H2,1-2H3,(H2,19,20,22)
InChIKeyNRKVLIJWEMYBCB-UHFFFAOYSA-N
XLogP2.05
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxy-4-methylpentan-3-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 111504888
3-amino-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 119731118
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
CID 133210947
1-[1-(4-methoxyphenyl)-2-methylpropyl]-3-[(4-phenyloxan-4-yl)methyl]urea
CID 55794290
4-amino-N-[(4-phenyloxan-4-yl)methyl]pentanamide
CID 120560576
1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 111479610
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
1-(1-hydroxypropan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]urea
CID 110904185
N'-[(4-phenyloxan-4-yl)methyl]-N-propyloxamide
CID 27451627
N-[(4-phenyloxan-4-yl)methyl]-2-pyrrolidin-1-ylpropanamide;hydrochloride
CID 44828372
(2S)-N-[(4-phenyloxan-4-yl)methyl]-2-piperidin-1-ylpropanamide
CID 755199
1-(5-methylhexan-2-yl)-3-[(1-phenylcyclopropyl)methyl]urea
CID 112828675

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea (CID 111454581) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea is CC(CO)C(C)NC(=O)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The InChIKey is NRKVLIJWEMYBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14(12-21)15(2)20-17(22)19-13-18(8-10-23-11-9-18)16-6-4-3-5-7-16/h3-7,14-15,21H,8-13H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea has a molecular weight of 320.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea is sourced from PubChem (CID 111454581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).