N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide

C23H34ClNO — CID 15998261

IUPACN-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide
SMILESO=C(CC12CC3CC(CC(Cl)(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34ClNO/c24-23-10-18-4-19(11-23)9-21(8-18,13-23)12-20(26)25-14-22-5-15-1-16(6-22)3-17(2-15)7-22/h15-19H,1-14H2,(H,25,26)
InChIKeyNVYJJHNLUWLRMW-UHFFFAOYSA-N
MW375.98 g/mol
LogP5.29
Rot. Bonds4

About N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide

N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide (PubChem CID 15998261) has the molecular formula C23H34ClNO and a molecular weight of 375.98 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide
PubChem CID15998261
Molecular FormulaC23H34ClNO
Molecular Weight375.98 g/mol
Exact Mass375.23
IUPAC NameN-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide
SMILESO=C(CC12CC3CC(CC(Cl)(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34ClNO/c24-23-10-18-4-19(11-23)9-21(8-18,13-23)12-20(26)25-14-22-5-15-1-16(6-22)3-17(2-15)7-22/h15-19H,1-14H2,(H,25,26)
InChIKeyNVYJJHNLUWLRMW-UHFFFAOYSA-N
XLogP5.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.98
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S,7S)-N'-[2-(1-adamantyl)acetyl]-3-chloroadamantane-1-carbohydrazide
CID 23375813
(E)-N-[(3-chloro-1-adamantyl)methyl]but-2-enamide
CID 71627768
2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide
CID 114758033
2-(1-adamantyl)-N-(2-chloroethyl)acetamide
CID 79986232
N-(1-adamantylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78780282
N-(1-adamantylmethyl)-4-hydroxybutanamide
CID 79205151
[2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454539
1-[(3-chloro-1-adamantyl)methyl]-3-(1,4-dioxan-2-ylmethyl)urea
CID 102555264
[2-(1-adamantylmethylamino)-2-oxoethyl]-tert-butylazanium
CID 7071750
(3-chloro-1-adamantyl)methylazanium
CID 4061294
(2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide
CID 99850307
2-(1-adamantyl)-N-[2-[(1-hydroxycyclobutyl)methylamino]-2-oxoethyl]acetamide
CID 111539328

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide (CID 15998261) is N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide is O=C(CC12CC3CC(CC(Cl)(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide?
The InChIKey is NVYJJHNLUWLRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClNO/c24-23-10-18-4-19(11-23)9-21(8-18,13-23)12-20(26)25-14-22-5-15-1-16(6-22)3-17(2-15)7-22/h15-19H,1-14H2,(H,25,26).
What are the key properties of N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide?
N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide has a molecular weight of 375.98 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide is sourced from PubChem (CID 15998261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).