1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea

C17H37N3O2 — CID 109390118

IUPAC1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)NC(C)C(C)(C)CN(C)C
InChIInChI=1S/C17H37N3O2/c1-12(2)14(21)16(4,5)10-18-15(22)19-13(3)17(6,7)11-20(8)9/h12-14,21H,10-11H2,1-9H3,(H2,18,19,22)
InChIKeyJUBWMXLRZAPSRP-UHFFFAOYSA-N
MW315.50 g/mol
LogP2.31
Rot. Bonds8

About 1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea

1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea (PubChem CID 109390118) has the molecular formula C17H37N3O2 and a molecular weight of 315.50 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
PubChem CID109390118
Molecular FormulaC17H37N3O2
Molecular Weight315.50 g/mol
Exact Mass315.29
IUPAC Name1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)NC(C)C(C)(C)CN(C)C
InChIInChI=1S/C17H37N3O2/c1-12(2)14(21)16(4,5)10-18-15(22)19-13(3)17(6,7)11-20(8)9/h12-14,21H,10-11H2,1-9H3,(H2,18,19,22)
InChIKeyJUBWMXLRZAPSRP-UHFFFAOYSA-N
XLogP2.31
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea
CID 97326673
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea
CID 109389617
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 109380805
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea
CID 109379615
N-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119893975
1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389003
1-[2-(dimethylamino)phenyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109388887
N-[1-[(3-hydroxy-2,2,4-trimethylpentyl)amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 109380616
(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid
CID 78967764
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109390007
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
CID 97242047
1-N-(3-hydroxy-2,2,4-trimethylpentyl)-4-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 109381099

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The IUPAC name of 1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea (CID 109390118) is 1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea.
What is the SMILES notation for 1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The canonical SMILES for 1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea is CC(C)C(O)C(C)(C)CNC(=O)NC(C)C(C)(C)CN(C)C.
What is the InChIKey of 1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The InChIKey is JUBWMXLRZAPSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O2/c1-12(2)14(21)16(4,5)10-18-15(22)19-13(3)17(6,7)11-20(8)9/h12-14,21H,10-11H2,1-9H3,(H2,18,19,22).
What are the key properties of 1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea has a molecular weight of 315.50 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-3,3-dimethylbutan-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea is sourced from PubChem (CID 109390118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).