N-(1-adamantylmethyl)-2,5-dichlorobenzamide

C18H21Cl2NO — CID 18209153

IUPACN-(1-adamantylmethyl)-2,5-dichlorobenzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H21Cl2NO/c19-14-1-2-16(20)15(6-14)17(22)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,21,22)
InChIKeyMQAXGMKOSXBMHT-UHFFFAOYSA-N
MW338.28 g/mol
LogP4.94
Rot. Bonds3

About N-(1-adamantylmethyl)-2,5-dichlorobenzamide

N-(1-adamantylmethyl)-2,5-dichlorobenzamide (PubChem CID 18209153) has the molecular formula C18H21Cl2NO and a molecular weight of 338.28 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2,5-dichlorobenzamide
PubChem CID18209153
Molecular FormulaC18H21Cl2NO
Molecular Weight338.28 g/mol
Exact Mass337.10
IUPAC NameN-(1-adamantylmethyl)-2,5-dichlorobenzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H21Cl2NO/c19-14-1-2-16(20)15(6-14)17(22)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,21,22)
InChIKeyMQAXGMKOSXBMHT-UHFFFAOYSA-N
XLogP4.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2,5-dichlorobenzamide?
The IUPAC name of N-(1-adamantylmethyl)-2,5-dichlorobenzamide (CID 18209153) is N-(1-adamantylmethyl)-2,5-dichlorobenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2,5-dichlorobenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2,5-dichlorobenzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2,5-dichlorobenzamide?
The InChIKey is MQAXGMKOSXBMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO/c19-14-1-2-16(20)15(6-14)17(22)21-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,21,22).
What are the key properties of N-(1-adamantylmethyl)-2,5-dichlorobenzamide?
N-(1-adamantylmethyl)-2,5-dichlorobenzamide has a molecular weight of 338.28 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2,5-dichlorobenzamide is sourced from PubChem (CID 18209153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).