1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea

C18H30N2O3 — CID 111473925

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea
SMILESCC(C)COc1ccccc1NC(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C18H30N2O3/c1-13(2)11-23-16-9-7-6-8-15(16)20-17(22)19-12-18(4,5)10-14(3)21/h6-9,13-14,21H,10-12H2,1-5H3,(H2,19,20,22)
InChIKeyVGUYOUBDNFLIRI-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.64
Rot. Bonds8

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea (PubChem CID 111473925) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea
PubChem CID111473925
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea
SMILESCC(C)COc1ccccc1NC(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C18H30N2O3/c1-13(2)11-23-16-9-7-6-8-15(16)20-17(22)19-12-18(4,5)10-14(3)21/h6-9,13-14,21H,10-12H2,1-5H3,(H2,19,20,22)
InChIKeyVGUYOUBDNFLIRI-UHFFFAOYSA-N
XLogP3.64
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473215
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473126
1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-(2-methylpropoxy)phenyl]urea
CID 110901135
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473330
1-(3-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474479
1-(3-chloro-2-propan-2-yloxyphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474895
1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea
CID 111473382
(2S)-2-amino-N-[2-(2-methylpropoxy)phenyl]propanamide
CID 93360503
1-[2-(2-methylpropoxy)phenyl]-3-pentan-3-ylurea
CID 47264632
1-(2-ethoxyphenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120450
N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
CID 17074526

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea (CID 111473925) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea is CC(C)COc1ccccc1NC(=O)NCC(C)(C)CC(C)O.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea?
The InChIKey is VGUYOUBDNFLIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-13(2)11-23-16-9-7-6-8-15(16)20-17(22)19-12-18(4,5)10-14(3)21/h6-9,13-14,21H,10-12H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea has a molecular weight of 322.45 g/mol, XLogP of 3.64, 8 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-[2-(2-methylpropoxy)phenyl]urea is sourced from PubChem (CID 111473925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).