6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C20H30N4O3 — CID 134071828

IUPAC6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCN(C)CCNC(=O)C1CC2CN(C(=O)NCCc3ccccc3)CC1O2
InChIInChI=1S/C20H30N4O3/c1-23(2)11-10-21-19(25)17-12-16-13-24(14-18(17)27-16)20(26)22-9-8-15-6-4-3-5-7-15/h3-7,16-18H,8-14H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyVESPUSTXXQGHNP-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.71
Rot. Bonds7

About 6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 134071828) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID134071828
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCN(C)CCNC(=O)C1CC2CN(C(=O)NCCc3ccccc3)CC1O2
InChIInChI=1S/C20H30N4O3/c1-23(2)11-10-21-19(25)17-12-16-13-24(14-18(17)27-16)20(26)22-9-8-15-6-4-3-5-7-15/h3-7,16-18H,8-14H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyVESPUSTXXQGHNP-UHFFFAOYSA-N
XLogP0.71
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R,6R)-6-N-benzyl-3-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133135744
4-methyl-1-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721294
(1R,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124522401
N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131641103
(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779847
(1S,5S,6S)-N-[2-(dimethylamino)ethyl]-3-(5-fluoropyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779886
6-N-methyl-3-N-[(2-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 131658081
(3S,4R)-3-(dimethylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide
CID 72857475
(1S,5R,6R)-N-benzyl-3-ethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140006
2-N-[2-(4-chlorophenyl)ethyl]-1-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133673
(1S,5S,6R)-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780431
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of 6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 134071828) is 6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for 6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for 6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CN(C)CCNC(=O)C1CC2CN(C(=O)NCCc3ccccc3)CC1O2.
What is the InChIKey of 6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is VESPUSTXXQGHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-23(2)11-10-21-19(25)17-12-16-13-24(14-18(17)27-16)20(26)22-9-8-15-6-4-3-5-7-15/h3-7,16-18H,8-14H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 374.49 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(dimethylamino)ethyl]-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 134071828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).