1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen

C18H40N2O — CID 143025409

IUPAC1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen
SMILESC=C([C@@H](NC(=O)NCC)C1CCCCC1)C(C)(C)C.CC.[H][H].[H][H]
InChIInChI=1S/C16H30N2O.C2H6.2H2/c1-6-17-15(19)18-14(12(2)16(3,4)5)13-10-8-7-9-11-13;1-2;;/h13-14H,2,6-11H2,1,3-5H3,(H2,17,18,19);1-2H3;2*1H/t14-;;;/m1.../s1
InChIKeyBQFRCIFBBJUODE-XJCLVHIMSA-N
MW300.53 g/mol
LogP5.37
Rot. Bonds4

About 1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen

1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen (PubChem CID 143025409) has the molecular formula C18H40N2O and a molecular weight of 300.53 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen
PubChem CID143025409
Molecular FormulaC18H40N2O
Molecular Weight300.53 g/mol
Exact Mass300.31
IUPAC Name1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen
SMILESC=C([C@@H](NC(=O)NCC)C1CCCCC1)C(C)(C)C.CC.[H][H].[H][H]
InChIInChI=1S/C16H30N2O.C2H6.2H2/c1-6-17-15(19)18-14(12(2)16(3,4)5)13-10-8-7-9-11-13;1-2;;/h13-14H,2,6-11H2,1,3-5H3,(H2,17,18,19);1-2H3;2*1H/t14-;;;/m1.../s1
InChIKeyBQFRCIFBBJUODE-XJCLVHIMSA-N
XLogP5.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen?
The IUPAC name of 1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen (CID 143025409) is 1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen.
What is the SMILES notation for 1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen?
The canonical SMILES for 1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen is C=C([C@@H](NC(=O)NCC)C1CCCCC1)C(C)(C)C.CC.[H][H].[H][H].
What is the InChIKey of 1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen?
The InChIKey is BQFRCIFBBJUODE-XJCLVHIMSA-N. The full InChI is InChI=1S/C16H30N2O.C2H6.2H2/c1-6-17-15(19)18-14(12(2)16(3,4)5)13-10-8-7-9-11-13;1-2;;/h13-14H,2,6-11H2,1,3-5H3,(H2,17,18,19);1-2H3;2*1H/t14-;;;/m1.../s1.
What are the key properties of 1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen?
1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen has a molecular weight of 300.53 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexyl-3,3-dimethyl-2-methylidenebutyl]-3-ethylurea;ethane;molecular hydrogen is sourced from PubChem (CID 143025409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).