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

C20H32N2O3 — CID 111479610

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H32N2O3/c1-16(23)13-19(2,3)14-21-18(24)22-15-20(9-11-25-12-10-20)17-7-5-4-6-8-17/h4-8,16,23H,9-15H2,1-3H3,(H2,21,22,24)
InChIKeyNQSHBXOMMRASTM-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.83
Rot. Bonds7

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

1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea (PubChem CID 111479610) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea
PubChem CID111479610
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C20H32N2O3/c1-16(23)13-19(2,3)14-21-18(24)22-15-20(9-11-25-12-10-20)17-7-5-4-6-8-17/h4-8,16,23H,9-15H2,1-3H3,(H2,21,22,24)
InChIKeyNQSHBXOMMRASTM-UHFFFAOYSA-N
XLogP2.83
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111505638
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 111454581
1-amino-N-[(4-phenyloxan-4-yl)methyl]cyclopentane-1-carboxamide
CID 119293535
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
CID 133210947
3-amino-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 119731118
N-(4-hydroxy-2,2-dimethylpentyl)-1-phenylcyclobutane-1-carboxamide
CID 111520147
4-amino-N-[(4-phenyloxan-4-yl)methyl]pentanamide
CID 120560576
1-(1-hydroxy-4-methylpentan-3-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 111504888
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea (CID 111479610) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea is CC(O)CC(C)(C)CNC(=O)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
The InChIKey is NQSHBXOMMRASTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-16(23)13-19(2,3)14-21-18(24)22-15-20(9-11-25-12-10-20)17-7-5-4-6-8-17/h4-8,16,23H,9-15H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea has a molecular weight of 348.49 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(4-phenyloxan-4-yl)methyl]urea is sourced from PubChem (CID 111479610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).