1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen

C16H30N2O — CID 142494224

IUPAC1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen
SMILESCCCC(CC)c1cccc(NC(=O)NC(C)C)c1.[H][H].[H][H]
InChIInChI=1S/C16H26N2O.2H2/c1-5-8-13(6-2)14-9-7-10-15(11-14)18-16(19)17-12(3)4;;/h7,9-13H,5-6,8H2,1-4H3,(H2,17,18,19);2*1H
InChIKeyRLKVCTZFCDZRSW-UHFFFAOYSA-N
MW266.43 g/mol
LogP5.00
Rot. Bonds6

About 1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen

1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen (PubChem CID 142494224) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen.

Molecular Properties

Compound Name1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen
PubChem CID142494224
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen
SMILESCCCC(CC)c1cccc(NC(=O)NC(C)C)c1.[H][H].[H][H]
InChIInChI=1S/C16H26N2O.2H2/c1-5-8-13(6-2)14-9-7-10-15(11-14)18-16(19)17-12(3)4;;/h7,9-13H,5-6,8H2,1-4H3,(H2,17,18,19);2*1H
InChIKeyRLKVCTZFCDZRSW-UHFFFAOYSA-N
XLogP5.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712
1-ethyl-3-[3-(propan-2-ylcarbamoylamino)phenyl]urea
CID 47202672
1-[3-(1-hydroxyethyl)phenyl]-3-(3-methylpentan-2-yl)urea
CID 61466439
1-butan-2-yl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 61341261
1-(3-ethylpentan-2-yl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 63836496
1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea
CID 61478879
1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea
CID 138601693
1-[3-[1-(ethylamino)ethyl]phenyl]-3-pentan-3-ylurea
CID 61340352
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea
CID 61471463
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673

Frequently Asked Questions

What is the IUPAC name of 1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen?
The IUPAC name of 1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen (CID 142494224) is 1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen.
What is the SMILES notation for 1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen?
The canonical SMILES for 1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen is CCCC(CC)c1cccc(NC(=O)NC(C)C)c1.[H][H].[H][H].
What is the InChIKey of 1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen?
The InChIKey is RLKVCTZFCDZRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O.2H2/c1-5-8-13(6-2)14-9-7-10-15(11-14)18-16(19)17-12(3)4;;/h7,9-13H,5-6,8H2,1-4H3,(H2,17,18,19);2*1H.
What are the key properties of 1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen?
1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen has a molecular weight of 266.43 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen is sourced from PubChem (CID 142494224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).