2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide

C26H35N3O3 — CID 11193842

IUPAC2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide
SMILESCc1ccc(C(=O)N2CC3CNCC(C2)O3)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O3/c1-16-2-3-20(25(31)29-14-21-12-27-13-22(15-29)32-21)7-23(16)28-24(30)11-26-8-17-4-18(9-26)6-19(5-17)10-26/h2-3,7,17-19,21-22,27H,4-6,8-15H2,1H3,(H,28,30)
InChIKeyXYNNEMHCLNODBL-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.35
Rot. Bonds4

About 2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide

2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide (PubChem CID 11193842) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide
PubChem CID11193842
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide
SMILESCc1ccc(C(=O)N2CC3CNCC(C2)O3)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O3/c1-16-2-3-20(25(31)29-14-21-12-27-13-22(15-29)32-21)7-23(16)28-24(30)11-26-8-17-4-18(9-26)6-19(5-17)10-26/h2-3,7,17-19,21-22,27H,4-6,8-15H2,1H3,(H,28,30)
InChIKeyXYNNEMHCLNODBL-UHFFFAOYSA-N
XLogP3.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-adamantylcarbamoylamino)-N-(3-morpholinopropyl)benzamide
CID 11683650
3-(1-adamantylcarbamoylamino)-N-(2-morpholinoethyl)benzamide
CID 46888844
N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-N-ethyloxane-4-carboxamide
CID 135249066
3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 135249067
3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 135249077
3-[cyclopentanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 135249081
3-[cyclohexanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 135249155
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(2-methylpropanoyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 135249177
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 135280340
4-tert-butyl-N-[3-(4-morpholinylcarbonyl)phenyl]benzamide
CID 2994122
3-[[2-(1-adamantyl)acetyl]amino]-N,N-diethylbenzamide
CID 9114061
1-Adamantan-1-yl-3-[3-(morpholine-4-carbonyl)-phenyl]-urea
CID 44582457

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide (CID 11193842) is 2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide is Cc1ccc(C(=O)N2CC3CNCC(C2)O3)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide?
The InChIKey is XYNNEMHCLNODBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-16-2-3-20(25(31)29-14-21-12-27-13-22(15-29)32-21)7-23(16)28-24(30)11-26-8-17-4-18(9-26)6-19(5-17)10-26/h2-3,7,17-19,21-22,27H,4-6,8-15H2,1H3,(H,28,30).
What are the key properties of 2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide?
2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide has a molecular weight of 437.58 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-methyl-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)phenyl]acetamide is sourced from PubChem (CID 11193842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).