2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide

C18H28ClNO — CID 114758033

IUPAC2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC1(CCCl)CC1
InChIInChI=1S/C18H28ClNO/c19-4-3-17(1-2-17)12-20-16(21)11-18-8-13-5-14(9-18)7-15(6-13)10-18/h13-15H,1-12H2,(H,20,21)
InChIKeyYQCVGZUNTUARHD-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.12
Rot. Bonds6

About 2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide

2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide (PubChem CID 114758033) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide
PubChem CID114758033
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC1(CCCl)CC1
InChIInChI=1S/C18H28ClNO/c19-4-3-17(1-2-17)12-20-16(21)11-18-8-13-5-14(9-18)7-15(6-13)10-18/h13-15H,1-12H2,(H,20,21)
InChIKeyYQCVGZUNTUARHD-UHFFFAOYSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide (CID 114758033) is 2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC1(CCCl)CC1.
What is the InChIKey of 2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide?
The InChIKey is YQCVGZUNTUARHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c19-4-3-17(1-2-17)12-20-16(21)11-18-8-13-5-14(9-18)7-15(6-13)10-18/h13-15H,1-12H2,(H,20,21).
What are the key properties of 2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide?
2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide has a molecular weight of 309.88 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide is sourced from PubChem (CID 114758033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).