N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide

C21H26N4O2 — CID 172906404

IUPACN-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILESCCOc1ccc(NC(=O)N2C3CC2CN(Cc2cccc(C)n2)C3)cc1
InChIInChI=1S/C21H26N4O2/c1-3-27-20-9-7-16(8-10-20)23-21(26)25-18-11-19(25)14-24(13-18)12-17-6-4-5-15(2)22-17/h4-10,18-19H,3,11-14H2,1-2H3,(H,23,26)
InChIKeyUVOGDRKSGBMSEK-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.28
Rot. Bonds5

About N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide

N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 172906404) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID172906404
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILESCCOc1ccc(NC(=O)N2C3CC2CN(Cc2cccc(C)n2)C3)cc1
InChIInChI=1S/C21H26N4O2/c1-3-27-20-9-7-16(8-10-20)23-21(26)25-18-11-19(25)14-24(13-18)12-17-6-4-5-15(2)22-17/h4-10,18-19H,3,11-14H2,1-2H3,(H,23,26)
InChIKeyUVOGDRKSGBMSEK-UHFFFAOYSA-N
XLogP3.28
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-N-(4-ethoxyphenyl)-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 95986000
3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 175650281
N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 175651446
N-(2-ethoxyphenyl)-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
CID 172906115
N-(4-ethoxyphenyl)-3-(pyrimidin-2-ylamino)azetidine-1-carboxamide
CID 121187581
1,1-dimethyl-3-[(1S,5R)-3-[(6-methyl-2-pyridinyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 98778828
N-(4-ethoxyphenyl)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carboxamide
CID 122252055
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(4-ethoxyphenyl)azetidine-1-carboxamide
CID 146078584
2-[1-[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxopropan-2-yl]-6-phenylpyridazin-3-one
CID 175651367
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9435760
(2R,4R)-1-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000351
N-(4-ethoxyphenyl)-3-(4-phenylpiperidin-1-yl)azetidine-1-carboxamide
CID 23139858

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide (CID 172906404) is N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide is CCOc1ccc(NC(=O)N2C3CC2CN(Cc2cccc(C)n2)C3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is UVOGDRKSGBMSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-3-27-20-9-7-16(8-10-20)23-21(26)25-18-11-19(25)14-24(13-18)12-17-6-4-5-15(2)22-17/h4-10,18-19H,3,11-14H2,1-2H3,(H,23,26).
What are the key properties of N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide?
N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 172906404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).