1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea

C15H28N2O — CID 5310788

IUPAC1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea
SMILESCC(C)/C=C1\CCCCC1N(C)C(=O)NC(C)C
InChIInChI=1S/C15H28N2O/c1-11(2)10-13-8-6-7-9-14(13)17(5)15(18)16-12(3)4/h10-12,14H,6-9H2,1-5H3,(H,16,18)/b13-10+
InChIKeyJOHPYQQZBNTPHM-JLHYYAGUSA-N
MW252.40 g/mol
LogP3.56
Rot. Bonds3

About 1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea

1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea (PubChem CID 5310788) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea
PubChem CID5310788
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea
SMILESCC(C)/C=C1\CCCCC1N(C)C(=O)NC(C)C
InChIInChI=1S/C15H28N2O/c1-11(2)10-13-8-6-7-9-14(13)17(5)15(18)16-12(3)4/h10-12,14H,6-9H2,1-5H3,(H,16,18)/b13-10+
InChIKeyJOHPYQQZBNTPHM-JLHYYAGUSA-N
XLogP3.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea?
The IUPAC name of 1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea (CID 5310788) is 1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea?
The canonical SMILES for 1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea is CC(C)/C=C1\CCCCC1N(C)C(=O)NC(C)C.
What is the InChIKey of 1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea?
The InChIKey is JOHPYQQZBNTPHM-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H28N2O/c1-11(2)10-13-8-6-7-9-14(13)17(5)15(18)16-12(3)4/h10-12,14H,6-9H2,1-5H3,(H,16,18)/b13-10+.
What are the key properties of 1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea?
1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea has a molecular weight of 252.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2E)-2-(2-methylpropylidene)cyclohexyl]-3-propan-2-ylurea is sourced from PubChem (CID 5310788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).