N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide

C16H28N2O2 — CID 23452250

IUPACN-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide
SMILESC=C(C(=O)N(CC)CC)C(C)C(=O)NC1CCCCC1
InChIInChI=1S/C16H28N2O2/c1-5-18(6-2)16(20)13(4)12(3)15(19)17-14-10-8-7-9-11-14/h12,14H,4-11H2,1-3H3,(H,17,19)
InChIKeyLYGOJZXEEYUSFV-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.50
Rot. Bonds6

About N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide

N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide (PubChem CID 23452250) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide.

Molecular Properties

Compound NameN-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide
PubChem CID23452250
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC NameN-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide
SMILESC=C(C(=O)N(CC)CC)C(C)C(=O)NC1CCCCC1
InChIInChI=1S/C16H28N2O2/c1-5-18(6-2)16(20)13(4)12(3)15(19)17-14-10-8-7-9-11-14/h12,14H,4-11H2,1-3H3,(H,17,19)
InChIKeyLYGOJZXEEYUSFV-UHFFFAOYSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide?
The IUPAC name of N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide (CID 23452250) is N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide.
What is the SMILES notation for N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide?
The canonical SMILES for N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide is C=C(C(=O)N(CC)CC)C(C)C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide?
The InChIKey is LYGOJZXEEYUSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-5-18(6-2)16(20)13(4)12(3)15(19)17-14-10-8-7-9-11-14/h12,14H,4-11H2,1-3H3,(H,17,19).
What are the key properties of N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide?
N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide has a molecular weight of 280.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N',N'-diethyl-2-methyl-3-methylidenebutanediamide is sourced from PubChem (CID 23452250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).