N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide

C16H26ClNO2 — CID 106182954

IUPACN-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide
SMILESCOCC(CCl)NC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C16H26ClNO2/c1-15-4-11-3-12(5-15)7-16(6-11,10-15)14(19)18-13(8-17)9-20-2/h11-13H,3-10H2,1-2H3,(H,18,19)
InChIKeyDULCTDUUAMKQQU-UHFFFAOYSA-N
MW299.84 g/mol
LogP2.96
Rot. Bonds5

About N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide

N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide (PubChem CID 106182954) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide
PubChem CID106182954
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide
SMILESCOCC(CCl)NC(=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C16H26ClNO2/c1-15-4-11-3-12(5-15)7-16(6-11,10-15)14(19)18-13(8-17)9-20-2/h11-13H,3-10H2,1-2H3,(H,18,19)
InChIKeyDULCTDUUAMKQQU-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloroadamantanyl)-N-(2-methoxyethyl)carboxamide
CID 3617826
N-(2-Methoxyethyl)-2-[3-(2-methoxyethylcarbamoylmethyl)-1-adamantyl]acetamide
CID 2851476
2-((3r,5r,7r)-Adamantan-1-yl)-N-(2-(2-((6-chlorohexyl)oxy)ethoxy)ethyl)acetamide
CID 52953446
(R)-4-((3R,5R,7R)-Adamantan-1-yl)-N-(2-(2-((6-chlorohexyl)oxy)ethoxy)ethyl)-2-methylbutanamide
CID 52953469
N-(2-methoxyethyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
CID 5149478
2-(adamantan-1-yl)-N-(2-(2-aminoethoxy)ethyl)acetamide
CID 79986317
2-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide;methane
CID 158635524
(2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane
CID 161447238
2-(1-adamantyl)-N-(2-propan-2-yloxyethyl)acetamide
CID 171725795
2-(1-adamantyl)-N-[2-(2-methylpropoxy)ethyl]acetamide
CID 171725812
(5S,7R)-3-chloro-N-(2-methoxyethyl)adamantane-1-carboxamide
CID 1980346
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 4214160

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide (CID 106182954) is N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide is COCC(CCl)NC(=O)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide?
The InChIKey is DULCTDUUAMKQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-15-4-11-3-12(5-15)7-16(6-11,10-15)14(19)18-13(8-17)9-20-2/h11-13H,3-10H2,1-2H3,(H,18,19).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide?
N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide has a molecular weight of 299.84 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)-3-methyladamantane-1-carboxamide is sourced from PubChem (CID 106182954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).